(1-methyl-1H-1,2,3-triazol-5-yl)methanamine

• ChemBase ID: 803116
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: C(N)c1n(nnc1)C
• Canonical SMILES: NCc1cnnn1C
• InChI: InChI=1S/C4H8N4/c1-8-4(2-5)3-6-7-8/h3H,2,5H2,1H3
• InChIKey: PVWKPXNAMNJOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,2,3-triazol-5-yl)methanamine
• IUPAC Traditional name: (3-methyl-1,2,3-triazol-4-yl)methanamine
• Synonyms: (1-METHYL-1H-1,2,3-TRIAZOL-5-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6023393
• LogD (pH = 7.4): -1.982971
• Log P: -0.93400043
• Molar Refractivity: 41.6693 cm^3
• Polarizability: 11.402877 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%