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

• ChemBase ID: 116662
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: c1(c(n(nn1)C)N)C(=O)N
• Canonical SMILES: NC(=O)c1nnn(c1N)C
• InChI: InChI=1S/C4H7N5O/c1-9-3(5)2(4(6)10)7-8-9/h5H2,1H3,(H2,6,10)
• InChIKey: ZJLWYSGGQFFAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06242947
• PubChem SID: 162101907
• PubChem CID: 1499737

CALCULATED PROPERTIES

• Acid pKa: 13.152433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8329169
• LogD (pH = 7.4): -0.83291364
• Log P: -0.8329143
• Molar Refractivity: 45.9785 cm^3
• Polarizability: 12.173583 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.138

Product Information

• Purity: 95+%