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

• ChemBase ID: 256791
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(c(nnc1Cl)c1ccccc1)CC
• Canonical SMILES: CCn1c(Cl)nnc1c1ccccc1
• InChI: InChI=1S/C10H10ClN3/c1-2-14-9(12-13-10(14)11)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: DAAHNZXCOMYAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09995790
• PubChem SID: 164312701
• PubChem CID: 28383506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4135687
• LogD (pH = 7.4): 2.4135923
• Log P: 2.4135928
• Molar Refractivity: 69.0018 cm^3
• Polarizability: 22.100737 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.128

Product Information

• Purity: 95%