| CAS Number | 929974-83-4 |
| Catalog Number | AG019KF0 |
| Chemical Name | 1-phenyl-5-(thiophen-2-yl)-1H-1,2,4-triazole-3-carboxylic acid |
| IUPAC Name | 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylic acid |
| InChI | InChI=1S/C13H9N3O2S/c17-13(18)11-14-12(10-7-4-8-19-10)16(15-11)9-5-2-1-3-6-9/h1-8H,(H,17,18) |
| InChI Key | AAGASLMAJLNZGQ-UHFFFAOYSA-N |
| MDL Number | MFCD09040386 |
| Molecular Formula | C13H9N3O2S |
| Molecular Weight | 271.2945 |
| SMILES | OC(C1=NN(C2=CC=CC=C2)C(C2SC=CC=2)=N1)=O |
| Synonyms | 1-phenyl-5-(thiophen-2-yl)-1H-1,2,4-triazole-3-carboxylic acid,
929974-83-4,
1-phenyl-5-thien-2-yl-1H-1,2,4-triazole-3-carboxylic acid,
AC1Q745A,
CTK7J1051,
ZINC8855830,
AKOS033871226,
MCULE-7409248305,
NE14102,
EN300-26686,
Z235345215,
|
| Complexity | 336 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 271.042g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 271.294g/mol |
| Monoisotopic Mass | 271.042g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 96.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
Lot Number