AG007CKR

106461-41-0 | 2-(Sec-butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

AG007CKR

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CAS Number	106461-41-0
Catalog Number	AG007CKR(AGN-PC-07A1T7)
Chemical Name	2-(Sec-butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
IUPAC Name	2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
InChI	InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3
InChI Key	FFAQILVGBAELHN-UHFFFAOYSA-N
MDL Number	MFCD02093087
Molecular Formula	C22H27N5O2
Molecular Weight	393.4821
SMILES	CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(O)C=C1
Synonyms	106461-41-0, 1-(sec-Butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one, 2,4-Dihydro-4-[(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazole-3-one, 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazole-3-one, 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one, 2,4-Dihydro-4-[4-[4-(4-hydroxylphenyl)piperazin-1-yl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one, 1-sec-butyl-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one, 2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one, 2,4-dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one, 2-sec-butyl-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, 1-sec-butyl-4-(2-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one, FFAQILVGBAELHN-UHFFFAOYSA-N, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one, 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one, AC1NBLCW, PubChem20730, Oprea1_160322, MLS000705004, SCHEMBL2543291, Jsp000584, CHEMBL1310553, CTK8B7922, DTXSID60403376, HMS2553F09, ACT01843, BCP20531, ANW-58946, MFCD02093087, AKOS015900401, AC-5588, ACN-039961, MCULE-9261647789, VZ25194, AK-55997, AN-10836, BC206648, CC-07460, DS-14924, SMR000231829, AX8001509, DB-019953, RT-006808, TL8000231, FT-0657081, ST50308795, T 1330, 461D410, AP-312/40633641, C-21595, I14-0466, 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one, 4-{4-[4-(4-hydroxyphenyl)piperazinyl]phenyl}-1-(methylpropyl)-1,2,4-triazolin- 5-one, 1-(1-Methylpropyl)-4-[4-[4-(4-hydroxyphenyl)piperazino]phenyl]-1H-1,2,4-triazole-5(4H)-one, 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1methylpropyl)-3H-1,2,4-triazole-3-one, 2-(Butan-2-yl)-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, 2-(sec-butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-, 4-[4-[4-(4-Hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(1RS)-1-methylpropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one, C22H27N5O2, ZINC00644683, CID4445081, CS-T-53064, EC 434-820-9, Itraconazole Hydroxy Isobutyltriazolone Impurity, 89848-21-5, 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one, (+-)-2,4-Dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one, 2,4-dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl-3H-1,2,4-triazol-3-one, 2,4-Dihydro-4[4-[4-(4-Hydroxyphenyl)-1-Piperazinyl]-Phenyl]-2-(1-Methylpropyl)-3H-1,Triazole-3-One, 2-sec-Butyl-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-[1,2,4]triazol-3-one,

Complexity	576
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	393.216g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	393.491g/mol
Monoisotopic Mass	393.216g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	62.6A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	3.8

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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