3-(chloromethyl)-4-methyl-5-(propan-2-yl)-4H-1,2,4-triazole

• ChemBase ID: 267452
• Molecular Formular: C7H12ClN3
• Molecular Mass: 173.64328
• Monoisotopic Mass: 173.07197508
• SMILES: n1(c(nnc1CCl)C(C)C)C
• Canonical SMILES: ClCc1nnc(n1C)C(C)C
• InChI: InChI=1S/C7H12ClN3/c1-5(2)7-10-9-6(4-8)11(7)3/h5H,4H2,1-3H3
• InChIKey: KKFJVHOSDFPIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4-methyl-5-(propan-2-yl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(chloromethyl)-5-isopropyl-4-methyl-1,2,4-triazole
• Synonyms: 3-(chloromethyl)-4-methyl-5-(propan-2-yl)-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD16622031
• PubChem SID: 164323362
• PubChem CID: 23462263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1446565
• LogD (pH = 7.4): 1.1449913
• Log P: 1.1449956
• Molar Refractivity: 46.9617 cm^3
• Polarizability: 17.17081 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.678

Product Information

• Purity: 95%