AG00D805

54346-18-8 | 2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one

AG00D805

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CAS Number	54346-18-8
Catalog Number	AG00D805(AGN-PC-0WA5CM)
Chemical Name	2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
IUPAC Name	2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
InChI	InChI=1S/C6H6N4OS/c1-12-5-8-4-2-3-7-10(4)6(11)9-5/h2-3H,1H3,(H,8,9,11)
InChI Key	DOBWRWWGRZTEHG-UHFFFAOYSA-N
MDL Number	MFCD00661935
Molecular Formula	C6H6N4OS
Molecular Weight	182.2030
SMILES	O=C1NC(SC)=NC2=CC=NN21
Synonyms	54346-18-8, 2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one, 2-(methylsulfanyl)-1H,4H-pyrazolo[1,5-a][1,3,5]triazin-4-one, 2-(methylthio)pyrazolo[1,5-a][1,3,5]triazin-4-ol, 2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-ol, PubChem20682, Maybridge3_001360, AC1MD92I, SCHEMBL1071726, CTK5A0576, CTK7B5357, ZINC80404, DTXSID00384559, DOBWRWWGRZTEHG-UHFFFAOYSA-N, 2-(methylthio)-Pyrazolo[1,5-a]-1,3,5-triazin-4(3H)-one, HMS1434N18, ANW-48554, CCG-51806, MFCD00661935, SBB089910, SC1891, AKOS005073910, AKOS005258642, MCULE-9088466862, QC-5329, RP08791, SB10977, IDI1_012747, KS-0000047J, AJ-10490, AK-49885, BR-49885, AB0025400, AB1004502, DB-071827, TC-069232, TR-070789, CS-0036036, FT-0685581, ST24027641, W6858, S-7201, 2-methylthiopyrazolo[1,5-a]1,3,5-triazin-4-ol, J-506500, SR-01000641084-1, 2-methylsulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-one, 2-methylthio-4-oxo-3H-pyrazolo(1,5-a)-1,3,5-triazine, 2-(methylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one, 2-(Methylthio);pyrazolo[1,5-a][1,3,5]triazin-4(3H);-one, Pyrazolo[1,5-a]-1,3,5-triazin-4(3H)-one, 2-(methylthio)-, 2-(methylsulfanyl)-3H,4H-pyrazolo[1,5-a][1,3,5]triazin-4-one, 2-(Methylthio)-3,4-dihydropyrazolo[1,5-a]-1,3,5-triazine-4-one, null, C6H6N4OS, ZINC00080404, CID2807633,

Complexity	242
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	182.026g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	182.201g/mol
Monoisotopic Mass	182.026g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	84.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

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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