| CAS Number | 220143-28-2 |
| Catalog Number | AG00BIFP(AGN-PC-00CKTI) |
| Chemical Name | 1-Benzyl-1,2,3-benzotriazole-5-carboxylic acid |
| IUPAC Name | 1-benzylbenzotriazole-5-carboxylic acid |
| InChI | InChI=1S/C14H11N3O2/c18-14(19)11-6-7-13-12(8-11)15-16-17(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) |
| InChI Key | DYDCPTUTFGJNQT-UHFFFAOYSA-N |
| MDL Number | MFCD09031749 |
| Molecular Formula | C14H11N3O2 |
| Molecular Weight | 253.2560 |
| SMILES | O=C(C1=CC=C(N(CC2=CC=CC=C2)N=N3)C3=C1)O |
| Synonyms | 1-Benzyl-1,2,3-benzotriazole-5-carboxylic acid,
220143-28-2,
1-benzyl-1H-benzotriazole-5-carboxylic acid,
CHEMBL201278,
SCHEMBL6044303,
CTK7I8544,
KM5714,
ZINC13681563,
AKOS000210920,
CCG-185405,
V4424,
1-benzyl-1H-1,2,3-benzotriazole-5-carboxylic acid,
C14H11N3O2,
1-benzylbenzotriazole-5-carboxylic Acid,
CID11608532,
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| Complexity | 331 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.261g/mol |
| Monoisotopic Mass | 253.085g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number