5-(2-methylpropyl)-4H-1,2,4-triazol-3-amine

• ChemBase ID: 124310
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1c([nH]nc1CC(C)C)N
• Canonical SMILES: CC(Cc1n[nH]c(n1)N)C
• InChI: InChI=1S/C6H12N4/c1-4(2)3-5-8-6(7)10-9-5/h4H,3H2,1-2H3,(H3,7,8,9,10)
• InChIKey: UNPBPOSGHGAKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-4H-1,2,4-triazol-3-amine; 3-(2-methylpropyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(2-methylpropyl)-4H-1,2,4-triazol-3-amine; 5-(2-methylpropyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 5-isobutyl-4H-1,2,4-triazol-3-amine; 3-isobutyl-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 76955-95-8
• MDL Number: MFCD07366089
• PubChem SID: 162218663
• PubChem CID: 4366578

CALCULATED PROPERTIES

• Acid pKa: 11.63097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29504517
• LogD (pH = 7.4): 0.30467823
• Log P: 0.3048365
• Molar Refractivity: 41.6199 cm^3
• Polarizability: 14.702647 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true