| CAS Number | 1368819-46-8 |
| Catalog Number | AG0012IM(AGN-PC-0WANCF) |
| Chemical Name | 4-(5-Methyl-1H-1,2,4-triazol-1-yl)benzoic acid |
| IUPAC Name | 4-(5-methyl-1,2,4-triazol-1-yl)benzoic acid |
| InChI | InChI=1S/C10H9N3O2/c1-7-11-6-12-13(7)9-4-2-8(3-5-9)10(14)15/h2-6H,1H3,(H,14,15) |
| InChI Key | ATRRAGXPNKDBRA-UHFFFAOYSA-N |
| MDL Number | MFCD21997471 |
| Molecular Formula | C10H9N3O2 |
| Molecular Weight | 203.1974 |
| SMILES | CC1=NC=NN1C1=CC=C(C=C1)C(O)=O |
| Synonyms | 4-(5-Methyl-1H-1,2,4-triazol-1-yl)benzoic acid,
1368819-46-8,
SCHEMBL12490105,
ATRRAGXPNKDBRA-UHFFFAOYSA-N,
KS-00000S7E,
MFCD21997471,
ZINC82655913,
AKOS022189733,
DS-9254,
AK150243,
AJ-125511,
AX8287413,
4-(5-methyl-[1,2,4]triazol-1-yl)-benzoic acid,
Benzoic acid, 4-(5-methyl-1H-1,2,4-triazol-1-yl)-,
|
| 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 | 1.6 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
|
|
Hazard statements
|
H302-H315-H319-H335
|
|
Packing Group
|
|
|
Precautionary statements
|
P261-P305+P351+P338
|
|
UN Code
|
|
Certificate of Analysis
Lot Number