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87239-97-2 | 1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole-6(5H)-thione, 3-(2-methylphenyl)-
CAS No: 87239-97-2 Catalog No: AG004MN0 MDL No:
Product Description
Catalog Number:
AG004MN0
Chemical Name:
1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole-6(5H)-thione, 3-(2-methylphenyl)-
CAS Number:
87239-97-2
Molecular Formula:
C10H8N4S2
Molecular Weight:
248.3273
IUPAC Name:
3-(2-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione
InChI:
InChI=1S/C10H8N4S2/c1-6-4-2-3-5-7(6)8-11-12-9-14(8)13-10(15)16-9/h2-5H,1H3,(H,13,15)
InChI Key:
UPRMGOIRMLUFLH-UHFFFAOYSA-N
SMILES:
Cc1ccccc1c1nnc2n1[nH]c(=S)s2
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.019g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.322g/mol
Monoisotopic Mass:
248.019g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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