5-chloro-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 310017
• Molecular Formular: C3H4ClN3
• Molecular Mass: 117.53696
• Monoisotopic Mass: 117.00937482
• SMILES: n1c(n(nc1)C)Cl
• Canonical SMILES: Cn1ncnc1Cl
• InChI: InChI=1S/C3H4ClN3/c1-7-3(4)5-2-6-7/h2H,1H3
• InChIKey: NAUJAPIAZAJWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-chloro-1-methyl-1,2,4-triazole
• Synonyms: 5-chloro-1-methyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD22422028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62859946
• LogD (pH = 7.4): 0.62860054
• Log P: 0.62860054
• Molar Refractivity: 39.1614 cm^3
• Polarizability: 10.097539 Å^3
• Polar Surface Area: 30.71 Å^2