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114808-97-8 | 1,2,4-Triazolo[4,3-a]pyrimidine-3(2H)-thione, 7-methyl-
CAS No: 114808-97-8 Catalog No: AG000F9P MDL No:
Product Description
Catalog Number:
AG000F9P
Chemical Name:
1,2,4-Triazolo[4,3-a]pyrimidine-3(2H)-thione, 7-methyl-
CAS Number:
114808-97-8
Molecular Formula:
C6H6N4S
Molecular Weight:
166.2036
IUPAC Name:
7-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
InChI:
InChI=1S/C6H6N4S/c1-4-2-3-10-5(7-4)8-9-6(10)11/h2-3H,1H3,(H,9,11)
InChI Key:
FROMYANVFTXQEW-UHFFFAOYSA-N
SMILES:
Cc1ccn2c(n1)n[nH]c2=S
Properties
Complexity:
302
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.031g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
166.202g/mol
Monoisotopic Mass:
166.031g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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