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

• ChemBase ID: 261292
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: c1([nH]c(nn1)N)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nnc([nH]1)N)NCc1ccccc1
• InChI: InChI=1S/C10H11N5O/c11-10-13-8(14-15-10)9(16)12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,16)(H3,11,13,14,15)
• InChIKey: LOIWQVIVNXXLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00690606
• PubChem SID: 164317202
• PubChem CID: 3288904

CALCULATED PROPERTIES

• Acid pKa: 7.7989244
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.076094374
• LogD (pH = 7.4): -0.19918403
• Log P: -0.07401745
• Molar Refractivity: 61.4676 cm^3
• Polarizability: 21.715576 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%