[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase ID: 803182
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: C(N)c1nnc([nH]1)C(C)C
• Canonical SMILES: NCc1nnc([nH]1)C(C)C
• InChI: InChI=1S/C6H12N4/c1-4(2)6-8-5(3-7)9-10-6/h4H,3,7H2,1-2H3,(H,8,9,10)
• InChIKey: FRHFXFXZSQDYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: (5-isopropyl-4H-1,2,4-triazol-3-yl)methanamine
• Synonyms: 1-(5-ISOPROPYL-4H-1,2,4-TRIAZOL-3-YL)METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 10.335482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9120266
• LogD (pH = 7.4): -1.2817639
• Log P: -0.5401541
• Molar Refractivity: 40.6715 cm^3
• Polarizability: 15.079193 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%