5-amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 76683
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n1(nnc(c1N)C(=O)NCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1N)Cc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C17H17N5O/c18-16-15(17(23)19-11-13-7-3-1-4-8-13)20-21-22(16)12-14-9-5-2-6-10-14/h1-10H,11-12,18H2,(H,19,23)
• InChIKey: GZIMZFHMSLGJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 5-amino-N,1-dibenzyl-1,2,3-triazole-4-carboxamide
• Synonyms: 5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD02641271
• PubChem SID: 162041587
• PubChem CID: 562160

CALCULATED PROPERTIES

• Acid pKa: 13.571835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8397057
• LogD (pH = 7.4): 2.8397076
• Log P: 2.839708
• Molar Refractivity: 100.1004 cm^3
• Polarizability: 33.024593 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant