5-amino-N-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxamide

• ChemBase ID: 122349
• Molecular Formular: C5H10N6O
• Molecular Mass: 170.1725
• Monoisotopic Mass: 170.09160897
• SMILES: c1(nc([nH]n1)N)C(=O)NCCN
• Canonical SMILES: NCCNC(=O)c1n[nH]c(n1)N
• InChI: InChI=1S/C5H10N6O/c6-1-2-8-4(12)3-9-5(7)11-10-3/h1-2,6H2,(H,8,12)(H3,7,9,10,11)
• InChIKey: VXLZBJDLOGLTBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216702
• PubChem CID: 7176032

CALCULATED PROPERTIES

• Acid pKa: 6.8678007
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.316598
• LogD (pH = 7.4): -3.2239044
• Log P: -3.1438098
• Molar Refractivity: 44.679 cm^3
• Polarizability: 15.575728 Å^3
• Polar Surface Area: 122.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true