3-(aminomethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 306398
• Molecular Formular: C3H6N4O
• Molecular Mass: 114.10594
• Monoisotopic Mass: 114.05416083
• SMILES: [nH]1c(=O)[nH]nc1CN
• Canonical SMILES: NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C3H6N4O/c4-1-2-5-3(8)7-6-2/h1,4H2,(H2,5,6,7,8)
• InChIKey: OSAGTWDZBBHEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(aminomethyl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(aminomethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one; 5-Aminomethyl-2,4-dihydro-[1,2,4]triazol-3-one

Database IDs

• CAS Number: 83160-78-5
• MDL Number: MFCD20502413

CALCULATED PROPERTIES

• Acid pKa: 5.9860964
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.022867
• LogD (pH = 7.4): -2.4706736
• Log P: -2.4759152
• Molar Refractivity: 26.5253 cm^3
• Polarizability: 10.229184 Å^3
• Polar Surface Area: 79.51 Å^2

PROPERTIES

Product Information

• Purity: 96%