AG005LGP

764667-65-4 | (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

AG005LGP

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CAS Number	764667-65-4
Catalog Number	AG005LGP(AGN-PC-0U9SQE)
Chemical Name	(2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one
EC Number	619-997-4
IUPAC Name	1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
InChI	InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2
InChI Key	QAEDTLFWHIEVPK-UHFFFAOYSA-N
MDL Number	MFCD11111443
Molecular Formula	C16H12F6N4O2
Molecular Weight	406.2825
SMILES	O=C(N1CC2=NN=C(C(F)(F)F)N2CC1)CC(CC3=CC(F)=C(F)C=C3F)=O
Synonyms	764667-65-4, 1-(3-(Trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione, (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one, Sitagliptin Impurity 13, 4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-ONE, AK-46501, 1-[5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedione, 1,3-Butanedione, 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione, QAEDTLFWHIEVPK-UHFFFAOYSA-N, rac-Sitagliptin 3-Ketone, Sitagliptin dioxo impurity, SCHEMBL214373, CTK5E2983, DTXSID50432418, C16H12F6N4O2, AMX10115, BCP22636, ANW-44734, MFCD11111443, ZINC22065541, AKOS015918077, ACN-028840, AN-6653, BCP9000168, KS-00000O84, AC-22606, AJ-80931, DS-13885, SC-23213, SY005503, AB1008527, AX8099777, DB-075134, RT-009838, ST2403130, 4CH-018336, AM20090689, FT-0673406, X4794, MFCD11111443 (95%), 667O654, I14-8825, 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]tri, (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7, 1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4, (2Z)-1-[3-(Trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione, (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one, (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine -7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one, (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one?, 1,3-Butanedione,1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, 1-[3-(Trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione, 3-(Trifluoromethyl)-7-[1,3-dioxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine, 4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorop, 4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one, 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluoroph, 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one, 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one, 7-(1,3-dioxo-4-(2,4,5-trifluorophenyl)-butyl)-3-trifluoromethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine, CID9887588, CID 9887588, -(2,4,5-trifluorophenyl)butane-1,3-dione, EC 619-997-4, -4-Oxo-4-[3- -5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7 -yl]-1- butan-2-one, 1-(3-(Trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione, 1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,= 3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione,

Complexity	606
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	406.086g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	406.288g/mol
Monoisotopic Mass	406.086g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	68.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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