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

• ChemBase ID: 309762
• Molecular Formular: C4H6ClN3O
• Molecular Mass: 147.56294
• Monoisotopic Mass: 147.01993951
• SMILES: n1c(n(nc1Cl)C)OC
• Canonical SMILES: Cn1nc(nc1OC)Cl
• InChI: InChI=1S/C4H6ClN3O/c1-8-4(9-2)6-3(5)7-8/h1-2H3
• InChIKey: ZTXBGXNZVCSVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1497153
• LogD (pH = 7.4): 1.1497153
• Log P: 1.1497153
• Molar Refractivity: 45.5706 cm^3
• Polarizability: 12.705869 Å^3
• Polar Surface Area: 39.94 Å^2