| CAS Number | 216959-87-4 |
| Catalog Number | AG01A34G(AGN-PC-03SS2M) |
| Chemical Name | 4-(1H-1,2,3-Triazol-1-Yl)Benzoic Acid |
| IUPAC Name | 4-(triazol-1-yl)benzoic acid |
| InChI | InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H,(H,13,14) |
| InChI Key | JTHKCLWGWCRWRN-UHFFFAOYSA-N |
| MDL Number | MFCD20483616 |
| Molecular Formula | C9H7N3O2 |
| Molecular Weight | 189.1708 |
| SMILES | OC(=O)c1ccc(cc1)n1ccnn1 |
| Synonyms | 4-(1H-1,2,3-triazol-1-yl)benzoic acid,
216959-87-4,
Benzoic acid, 4-(1H-1,2,3-triazol-1-yl)-,
SCHEMBL462839,
JTHKCLWGWCRWRN-UHFFFAOYSA-N,
ZINC82655701,
AKOS022817862,
MCULE-3792200211,
NE28264,
4-[1,2,3]Triazol-1-yl-benzoic acid,
DB-066602,
FT-0755935,
Z1575311649,
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| Complexity | 214 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 189.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 189.174g/mol |
| Monoisotopic Mass | 189.054g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number