| CAS Number | 103264-49-9 |
| Catalog Number | AG01BAAY |
| Chemical Name | 1-benzyl-1H-1,2,3-triazole-5-carboxylic acid |
| IUPAC Name | 3-benzyltriazole-4-carboxylic acid |
| InChI | InChI=1S/C10H9N3O2/c14-10(15)9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15) |
| InChI Key | VGHYXBIQQIKYEP-UHFFFAOYSA-N |
| MDL Number | MFCD11557215 |
| Molecular Formula | C10H9N3O2 |
| Molecular Weight | 203.1974 |
| SMILES | OC(C1N(CC2=CC=CC=C2)N=NC=1)=O |
| Synonyms | 1-Benzyl-1H-1,2,3-triazole-5-carboxylic acid,
103264-49-9,
1H-1,2,3-Triazole-5-carboxylic acid, 1-(phenylmethyl)-,
ZINC20438782,
AKOS022440565,
Z2050688057,
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| Complexity | 229 |
| 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 | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
Lot Number