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

• ChemBase ID: 44089
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: c1(c(n(nn1)Cc1ccccc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1nnn(c1N)Cc1ccccc1
• InChI: InChI=1S/C10H11N5O/c11-9-8(10(12)16)13-14-15(9)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H2,12,16)
• InChIKey: SPSJTSUTONSWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4342-08-9
• MDL Number: MFCD00514988
• PubChem SID: 162048852
• PubChem CID: 225435

CALCULATED PROPERTIES

• Acid pKa: 13.134458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.89155656
• LogD (pH = 7.4): 0.8915595
• Log P: 0.8915588
• Molar Refractivity: 70.5911 cm^3
• Polarizability: 21.63015 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 °C; 236°C
• Partition Coefficient: -0.35

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%