5-(3,4-dichlorophenyl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 264127
• Molecular Formular: C9H7Cl2N3
• Molecular Mass: 228.07798
• Monoisotopic Mass: 227.0017026
• SMILES: n1c([nH]nc1C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Cc1n[nH]c(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H7Cl2N3/c1-5-12-9(14-13-5)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H,12,13,14)
• InChIKey: ZHVSVBLFNHSAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-(3,4-dichlorophenyl)-3-methyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD11215127
• PubChem SID: 164320037
• PubChem CID: 43166841

CALCULATED PROPERTIES

• Acid pKa: 11.410547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3291826
• LogD (pH = 7.4): 3.3292458
• Log P: 3.3292882
• Molar Refractivity: 68.2551 cm^3
• Polarizability: 22.080818 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 3.416

Product Information

• Purity: 95%