| CAS Number | 1443981-85-8 |
| Catalog Number | AG01A52Q(AGN-PC-0WO1J6) |
| Chemical Name | 4-(1-Methyl-1H-1,2,4-triazol-3-yl)benzoic acid |
| IUPAC Name | 4-(1-methyl-1,2,4-triazol-3-yl)benzoic acid |
| InChI | InChI=1S/C10H9N3O2/c1-13-6-11-9(12-13)7-2-4-8(5-3-7)10(14)15/h2-6H,1H3,(H,14,15) |
| InChI Key | HBJHBZNXCOTWIO-UHFFFAOYSA-N |
| MDL Number | MFCD24842782 |
| Molecular Formula | C10H9N3O2 |
| Molecular Weight | 203.1974 |
| SMILES | O=C(O)C1=CC=C(C2=NN(C)C=N2)C=C1 |
| Synonyms | 4-(1-methyl-1H-1,2,4-triazol-3-yl)benzoic acid,
1443981-85-8,
SCHEMBL15515093,
HBJHBZNXCOTWIO-UHFFFAOYSA-N,
ZINC95347553,
AKOS016042740,
MCULE-4597640173,
NE29292,
4-(1-methyl-1H-[1,2,4]triazol-3-yl)-benzoic acid,
F3367-0282,
Z1642061413,
|
| Complexity | 239 |
| 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 | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 203.201g/mol |
| Monoisotopic Mass | 203.069g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number