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

• ChemBase ID: 250403
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: [nH]1c(nnc1N)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1nnc([nH]1)N)(C)C
• InChI: InChI=1S/C12H16N4/c1-12(2,3)9-6-4-8(5-7-9)10-14-11(13)16-15-10/h4-7H,1-3H3,(H3,13,14,15,16)
• InChIKey: CUOJWWPOIXAHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05182332
• PubChem SID: 164306313
• PubChem CID: 3761988

CALCULATED PROPERTIES

• Acid pKa: 10.514155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3173418
• LogD (pH = 7.4): 2.3191528
• Log P: 2.3194747
• Molar Refractivity: 77.1702 cm^3
• Polarizability: 24.9577 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%