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100114-29-2 | [1,2,4]Triazolo[1,5-a]pyrimidine-2(1H)-thione, 7-methyl-
CAS No: 100114-29-2 Catalog No: AG0000Z5 MDL No:
Product Description
Catalog Number:
AG0000Z5
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidine-2(1H)-thione, 7-methyl-
CAS Number:
100114-29-2
Molecular Formula:
C6H6N4S
Molecular Weight:
166.2036
IUPAC Name:
7-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
InChI:
InChI=1S/C6H6N4S/c1-4-2-3-7-5-8-6(11)9-10(4)5/h2-3H,1H3,(H,9,11)
InChI Key:
YJRRWJRVQFNMQK-UHFFFAOYSA-N
SMILES:
S=c1[nH]n2c(n1)nccc2C
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:
1
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:
0.1
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