3-(chloromethyl)-4-methyl-5-phenyl-4H-1,2,4-triazole hydrochloride

• ChemBase ID: 241365
• Molecular Formular: C10H11Cl2N3
• Molecular Mass: 244.12044
• Monoisotopic Mass: 243.03300273
• SMILES: n1(c(nnc1CCl)c1ccccc1)C.Cl
• Canonical SMILES: ClCc1nnc(n1C)c1ccccc1.Cl
• InChI: InChI=1S/C10H10ClN3.ClH/c1-14-9(7-11)12-13-10(14)8-5-3-2-4-6-8;/h2-6H,7H2,1H3;1H
• InChIKey: IJKIRRBKQPCNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421865
• PubChem SID: 164297275
• PubChem CID: 71756772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8030845
• LogD (pH = 7.4): 1.8031778
• Log P: 1.803179
• Molar Refractivity: 68.4212 cm^3
• Polarizability: 21.948217 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%