(4-methyl-4H-1,2,4-triazol-3-yl)methanamine

• ChemBase ID: 254933
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1(c(nnc1)CN)C
• Canonical SMILES: Cn1cnnc1CN
• InChI: InChI=1S/C4H8N4/c1-8-3-6-7-4(8)2-5/h3H,2,5H2,1H3
• InChIKey: GPTOVFBEQFGLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-4H-1,2,4-triazol-3-yl)methanamine
• IUPAC Traditional name: (4-methyl-1,2,4-triazol-3-yl)methanamine
• Synonyms: (4-Methyl-4H-1,2,4-triazol-3-yl)methanamine; (4-methyl-4H-1,2,4-triazol-3-yl)methylamine

Database IDs

• CAS Number: 145942-99-0
• MDL Number: MFCD09863432
• PubChem SID: 164310843
• PubChem CID: 21744036

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0063915
• LogD (pH = 7.4): -2.312861
• Log P: -1.6830649
• Molar Refractivity: 31.9261 cm^3
• Polarizability: 11.407689 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): -2.279

Product Information

• Purity: 95%; 95+%; 98%