1-(butan-2-yl)-1H-1,2,4-triazole-3,5-diamine

• ChemBase ID: 277027
• Molecular Formular: C6H13N5
• Molecular Mass: 155.20092
• Monoisotopic Mass: 155.11709544
• SMILES: c1(n(nc(n1)N)C(CC)C)N
• Canonical SMILES: CC(n1nc(nc1N)N)CC
• InChI: InChI=1S/C6H13N5/c1-3-4(2)11-6(8)9-5(7)10-11/h4H,3H2,1-2H3,(H4,7,8,9,10)
• InChIKey: UMWDFFAPLYJQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-1H-1,2,4-triazole-3,5-diamine
• IUPAC Traditional name: 1-(sec-butyl)-1,2,4-triazole-3,5-diamine
• Synonyms: 1-sec-butyl-1H-1,2,4-triazole-3,5-diamine

Database IDs

• MDL Number: MFCD19686293
• PubChem SID: 164332937
• PubChem CID: 54594456

CALCULATED PROPERTIES

• Acid pKa: 15.716422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.662474
• LogD (pH = 7.4): 0.71496123
• Log P: 0.7156757
• Molar Refractivity: 56.647 cm^3
• Polarizability: 15.837496 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.382

Product Information

• Purity: 95%