2-amino-N-[3-(aminomethyl)-4H-1,2,4-triazol-4-yl]acetamide

• ChemBase ID: 117019
• Molecular Formular: C5H10N6O
• Molecular Mass: 170.1725
• Monoisotopic Mass: 170.09160897
• SMILES: n1(c(nnc1)CN)NC(=O)CN
• Canonical SMILES: NCC(=O)Nn1cnnc1CN
• InChI: InChI=1S/C5H10N6O/c6-1-4-9-8-3-11(4)10-5(12)2-7/h3H,1-2,6-7H2,(H,10,12)
• InChIKey: VCFMRPDMPBOEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(aminomethyl)-4H-1,2,4-triazol-4-yl]acetamide
• IUPAC Traditional name: 2-amino-N-[3-(aminomethyl)-1,2,4-triazol-4-yl]acetamide
• Synonyms: N~1~-[3-(aminomethyl)-4H-1,2,4-triazol-4-yl]glycinamide trihydrocloride

Database IDs

• PubChem SID: 162107097
• PubChem CID: 52903764

CALCULATED PROPERTIES

• Acid pKa: 12.441604
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -8.529233
• LogD (pH = 7.4): -5.288585
• Log P: -4.0894437
• Molar Refractivity: 44.6657 cm^3
• Polarizability: 16.12634 Å^3
• Polar Surface Area: 111.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.975

Product Information

• Purity: 95%
• Salt Data: 3 HCl