3-chloro-4-methyl-5-phenyl-4H-1,2,4-triazole

• ChemBase ID: 255200
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(c(nnc1Cl)c1ccccc1)C
• Canonical SMILES: Cn1c(Cl)nnc1c1ccccc1
• InChI: InChI=1S/C9H8ClN3/c1-13-8(11-12-9(13)10)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: GGJVSXOUFLUSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methyl-5-phenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-4-methyl-5-phenyl-1,2,4-triazole
• Synonyms: 3-chloro-4-methyl-5-phenyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD09971478
• PubChem SID: 164311110
• PubChem CID: 28383504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0567596
• LogD (pH = 7.4): 2.0567844
• Log P: 2.0567849
• Molar Refractivity: 64.2532 cm^3
• Polarizability: 20.26036 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.599

Product Information

• Purity: 95%