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

• ChemBase ID: 282027
• Molecular Formular: C5H9N5O
• Molecular Mass: 155.15786
• Monoisotopic Mass: 155.08070993
• SMILES: n1c(nn(c1)CC(=O)N)CN
• Canonical SMILES: NCc1ncn(n1)CC(=O)N
• InChI: InChI=1S/C5H9N5O/c6-1-5-8-3-10(9-5)2-4(7)11/h3H,1-2,6H2,(H2,7,11)
• InChIKey: SUJSFLGFKJJMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622220
• PubChem SID: 180667558
• PubChem CID: 47003664

CALCULATED PROPERTIES

• Acid pKa: 15.1574745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1011477
• LogD (pH = 7.4): -2.4393291
• Log P: -2.0219333
• Molar Refractivity: 50.0264 cm^3
• Polarizability: 14.596079 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.95

Product Information

• Purity: 95%