5-amino-1-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 44063
• Molecular Formular: C9H10N6O
• Molecular Mass: 218.2153
• Monoisotopic Mass: 218.09160897
• SMILES: c1(c(n(nn1)Cc1ncccc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1nnn(c1N)Cc1ccccn1
• InChI: InChI=1S/C9H10N6O/c10-8-7(9(11)16)13-14-15(8)5-6-3-1-2-4-12-6/h1-4H,5,10H2,(H2,11,16)
• InChIKey: SMSPFHVYGOWNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 5-Amino-1-(2-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD10758095
• PubChem SID: 162048826
• PubChem CID: 25919005

CALCULATED PROPERTIES

• Acid pKa: 13.13126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28787437
• LogD (pH = 7.4): -0.24521507
• Log P: -0.2446417
• Molar Refractivity: 67.912 cm^3
• Polarizability: 20.77889 Å^3
• Polar Surface Area: 112.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 °C; 201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%