1-(1-chloropropan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 308698
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: n1(ncnc1)C(CCl)C
• Canonical SMILES: CC(n1cncn1)CCl
• InChI: InChI=1S/C5H8ClN3/c1-5(2-6)9-4-7-3-8-9/h3-5H,2H2,1H3
• InChIKey: DKFXRWPMECFQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-chloropropan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(1-chloropropan-2-yl)-1,2,4-triazole
• Synonyms: 1-(2-chloro-1-methylethyl)-1H-1,2,4-triazole

Database IDs

• CAS Number: 1209633-46-4
• MDL Number: MFCD12198467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79542655
• LogD (pH = 7.4): 0.7956483
• Log P: 0.7956511
• Molar Refractivity: 47.8976 cm^3
• Polarizability: 13.586967 Å^3
• Polar Surface Area: 30.71 Å^2