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86671-57-0 | 1,2,4-Triazolo[3,4-b][1,3,4]thiadiazol-6-amine, 3-methyl-N-phenyl-
CAS No: 86671-57-0 Catalog No: AG004KX3 MDL No:
Product Description
Catalog Number:
AG004KX3
Chemical Name:
1,2,4-Triazolo[3,4-b][1,3,4]thiadiazol-6-amine, 3-methyl-N-phenyl-
CAS Number:
86671-57-0
Molecular Formula:
C10H9N5S
Molecular Weight:
231.2770
IUPAC Name:
3-methyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
InChI:
InChI=1S/C10H9N5S/c1-7-12-13-10-15(7)14-9(16-10)11-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,14)
InChI Key:
VWAMTBWNXMAETA-UHFFFAOYSA-N
SMILES:
Cc1nnc2n1nc(s2)Nc1ccccc1
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.058g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.277g/mol
Monoisotopic Mass:
231.058g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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