| CAS Number | 1155462-84-2 |
| Catalog Number | AG01A9GH |
| Chemical Name | 5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid |
| IUPAC Name | 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylic acid |
| InChI | InChI=1S/C12H11N3O2/c16-12(17)10-13-11(8-6-7-8)15(14-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17) |
| InChI Key | OKHTXDLPXCPMNK-UHFFFAOYSA-N |
| MDL Number | MFCD12106556 |
| Molecular Formula | C12H11N3O2 |
| Molecular Weight | 229.2346 |
| SMILES | OC(C1=NN(C2=CC=CC=C2)C(C2CC2)=N1)=O |
| Synonyms | 5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid,
1155462-84-2,
AC1Q745C,
ZINC36879551,
AKOS009845874,
MCULE-8707819293,
NE46297,
EN300-65051,
Z1259161926,
|
| Complexity | 300 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.239g/mol |
| Monoisotopic Mass | 229.085g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number