| CAS Number | 1423033-63-9 |
| Catalog Number | AG01A3MA(AGN-PC-0WOASK) |
| Chemical Name | 4-((1H-1,2,4-Triazol-3-yl)methyl)benzoic acid |
| IUPAC Name | 4-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid |
| InChI | InChI=1S/C10H9N3O2/c14-10(15)8-3-1-7(2-4-8)5-9-11-6-12-13-9/h1-4,6H,5H2,(H,14,15)(H,11,12,13) |
| InChI Key | CJPLKYWVQYAMEK-UHFFFAOYSA-N |
| MDL Number | MFCD29054835 |
| Molecular Formula | C10H9N3O2 |
| Molecular Weight | 203.1974 |
| SMILES | OC(C1=CC=C(CC2NC=NN=2)C=C1)=O |
| Synonyms | 4-(4H-1,2,4-triazol-3-ylmethyl)benzoic acid,
1423033-63-9,
4-((1H-1,2,4-Triazol-3-yl)methyl)benzoic acid,
ZINC88613655,
AKOS016042666,
AKOS026729542,
MCULE-5552158570,
NE18580,
4-(1H-[1,2,4]Triazol-3-ylmethyl)-benzoic acid,
|
| Complexity | 227 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 203.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 203.201g/mol |
| Monoisotopic Mass | 203.069g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 78.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number