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126209-06-1 | 3-Pyridinecarboxylic acid, 2-(1H-1,2,4-triazol-5-ylthio)-
CAS No: 126209-06-1 Catalog No: AG000SCZ MDL No:MFCD11132223
Product Description
Catalog Number:
AG000SCZ
Chemical Name:
3-Pyridinecarboxylic acid, 2-(1H-1,2,4-triazol-5-ylthio)-
CAS Number:
126209-06-1
Molecular Formula:
C8H6N4O2S
Molecular Weight:
222.2238
MDL Number:
MFCD11132223
IUPAC Name:
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-3-carboxylic acid
InChI:
InChI=1S/C8H6N4O2S/c13-7(14)5-2-1-3-9-6(5)15-8-10-4-11-12-8/h1-4H,(H,13,14)(H,10,11,12)
InChI Key:
DJJSOBFJYHEUQU-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccnc1Sc1ncn[nH]1
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.021g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.222g/mol
Monoisotopic Mass:
222.021g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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