methyl 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoate

• ChemBase ID: 60094
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: n1c(n[nH]c1CCC(=O)OC)Cl
• Canonical SMILES: COC(=O)CCc1nc(n[nH]1)Cl
• InChI: InChI=1S/C6H8ClN3O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H2,1H3,(H,8,9,10)
• InChIKey: QJYOJRKRRFXRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoate
• IUPAC Traditional name: methyl 3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoate
• Synonyms: Methyl 3-(3-chloro-1H-1,2,4-triazol-5-yl)-propanoate; methyl 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoate

Database IDs

• MDL Number: MFCD18783025
• PubChem SID: 162025835
• PubChem CID: 52897320

CALCULATED PROPERTIES

• Acid pKa: 8.374702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59271663
• LogD (pH = 7.4): 0.5506518
• Log P: 0.59328204
• Molar Refractivity: 44.5212 cm^3
• Polarizability: 16.57395 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false