methyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate

• ChemBase ID: 309751
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: n1c(nn(c1)CC(=O)OC)Cl
• Canonical SMILES: COC(=O)Cn1cnc(n1)Cl
• InChI: InChI=1S/C5H6ClN3O2/c1-11-4(10)2-9-3-7-5(6)8-9/h3H,2H2,1H3
• InChIKey: MSUOBKMEIQMTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-chloro-1,2,4-triazol-1-yl)acetate
• Synonyms: methyl (3-chloro-1H-1,2,4-triazol-1-yl)acetate

Database IDs

• MDL Number: MFCD18917071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24701342
• LogD (pH = 7.4): 0.24701394
• Log P: 0.24701394
• Molar Refractivity: 50.4878 cm^3
• Polarizability: 14.7687435 Å^3
• Polar Surface Area: 57.01 Å^2