methyl(4H-1,2,4-triazol-3-ylmethyl)amine

• ChemBase ID: 277366
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1c([nH]cn1)CNC
• Canonical SMILES: CNCc1nnc[nH]1
• InChI: InChI=1S/C4H8N4/c1-5-2-4-6-3-7-8-4/h3,5H,2H2,1H3,(H,6,7,8)
• InChIKey: SWNQOXSCLKXPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(4H-1,2,4-triazol-3-ylmethyl)amine
• IUPAC Traditional name: methyl(4H-1,2,4-triazol-3-ylmethyl)amine
• Synonyms: methyl(4H-1,2,4-triazol-3-ylmethyl)amine

Database IDs

• MDL Number: MFCD14640973
• PubChem SID: 164333276
• PubChem CID: 54594622

CALCULATED PROPERTIES

• Acid pKa: 9.689775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5697906
• LogD (pH = 7.4): -1.9298389
• Log P: -1.4741606
• Molar Refractivity: 31.804 cm^3
• Polarizability: 11.485459 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): -1.528

Product Information

• Purity: 95%