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

• ChemBase ID: 259074
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: [nH]1c(nnc1N)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)c1nnc([nH]1)N
• InChI: InChI=1S/C12H16N4O/c1-2-3-8-17-10-6-4-9(5-7-10)11-14-12(13)16-15-11/h4-7H,2-3,8H2,1H3,(H3,13,14,15,16)
• InChIKey: HSOXFSFLKFLYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05182393
• PubChem SID: 164314984
• PubChem CID: 2269509

CALCULATED PROPERTIES

• Acid pKa: 10.5468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9384114
• LogD (pH = 7.4): 1.9403443
• Log P: 1.9406462
• Molar Refractivity: 78.8411 cm^3
• Polarizability: 25.70221 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 2.823

Product Information

• Purity: 95%