N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase ID: 120964
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: n1c(n[nH]c1CCNC(=O)c1ccccc1)N
• Canonical SMILES: Nc1n[nH]c(n1)CCNC(=O)c1ccccc1
• InChI: InChI=1S/C11H13N5O/c12-11-14-9(15-16-11)6-7-13-10(17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,17)(H3,12,14,15,16)
• InChIKey: BZVIGDIBYGJAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: N-[2-(5-amino-2H-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: N-(2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl)benzamide

Database IDs

• PubChem SID: 162215317
• PubChem CID: 60174526

CALCULATED PROPERTIES

• Acid pKa: 12.71432
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5495868
• LogD (pH = 7.4): 0.54973495
• Log P: 0.5497389
• Molar Refractivity: 66.18 cm^3
• Polarizability: 23.522348 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true