3-chloro-1,5-dimethyl-1H-1,2,4-triazole

• ChemBase ID: 310009
• Molecular Formular: C4H6ClN3
• Molecular Mass: 131.56354
• Monoisotopic Mass: 131.02502489
• SMILES: n1c(nn(c1C)C)Cl
• Canonical SMILES: Clc1nn(c(n1)C)C
• InChI: InChI=1S/C4H6ClN3/c1-3-6-4(5)7-8(3)2/h1-2H3
• InChIKey: KYTZKXBCNLOMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,5-dimethyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-1,5-dimethyl-1,2,4-triazole
• Synonyms: 3-chloro-1,5-dimethyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD22422029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74619794
• LogD (pH = 7.4): 0.7462013
• Log P: 0.74620134
• Molar Refractivity: 44.0748 cm^3
• Polarizability: 11.873536 Å^3
• Polar Surface Area: 30.71 Å^2