4-ethyl-N-phenyl-4H-1,2,4-triazol-3-amine

• ChemBase ID: 246254
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(n(cnn1)CC)Nc1ccccc1
• Canonical SMILES: CCn1cnnc1Nc1ccccc1
• InChI: InChI=1S/C10H12N4/c1-2-14-8-11-13-10(14)12-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)
• InChIKey: NYWPTQNFQMTLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-phenyl-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 4-ethyl-N-phenyl-1,2,4-triazol-3-amine
• Synonyms: 4-ethyl-N-phenyl-4H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD23144263
• PubChem SID: 164302164
• PubChem CID: 71757928

CALCULATED PROPERTIES

• Acid pKa: 14.804135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.597475
• LogD (pH = 7.4): 1.5989649
• Log P: 1.5989839
• Molar Refractivity: 56.8338 cm^3
• Polarizability: 20.592754 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%