| CAS Number | 648430-85-7 |
| Catalog Number | AG00EL3M(AGN-PC-0WOIVF) |
| Chemical Name | Ethyl 5-benzyl-4H-1,2,4-triazole-3-carboxylate |
| IUPAC Name | ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate |
| InChI | InChI=1S/C12H13N3O2/c1-2-17-12(16)11-13-10(14-15-11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15) |
| InChI Key | ZDYNKUMTNKZJGQ-UHFFFAOYSA-N |
| MDL Number | MFCD19482176 |
| Molecular Formula | C12H13N3O2 |
| Molecular Weight | 231.2505 |
| SMILES | C(C1=CC=CC=C1)C1=NC(=NN1)C(=O)OCC |
| Synonyms | 648430-85-7,
ethyl 3-benzyl-1H-1,2,4-triazole-5-carboxylate,
ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate,
Ethyl 5-benzyl-4H-1,2,4-triazole-3-carboxylate,
SCHEMBL3104472,
SCHEMBL15956900,
ZDYNKUMTNKZJGQ-UHFFFAOYSA-N,
CS-B1347,
AKOS012687407,
AKOS030528102,
ZINC109605571,
CS-13160,
Z2070537475,
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| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.255g/mol |
| Monoisotopic Mass | 231.101g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 67.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number