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

• ChemBase ID: 123202
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1c([nH]nc1N)C(C)C
• Canonical SMILES: CC(c1[nH]nc(n1)N)C
• InChI: InChI=1S/C5H10N4/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H3,6,7,8,9)
• InChIKey: MDLFQCVYROBFIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-4H-1,2,4-triazol-3-amine; 5-(propan-2-yl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-isopropyl-4H-1,2,4-triazol-3-amine; 5-isopropyl-1H-1,2,4-triazol-3-amine
• Synonyms: 5-(propan-2-yl)-4H-1,2,4-triazol-3-amine; 5-isopropyl-1H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD04973790
• PubChem SID: 162217555
• PubChem CID: 2756463

CALCULATED PROPERTIES

• Acid pKa: 11.391069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10764185
• LogD (pH = 7.4): 0.116085805
• Log P: 0.11623504
• Molar Refractivity: 37.0448 cm^3
• Polarizability: 12.870184 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.424

Product Information

• Purity: 95%