methyl 2-[4-(2-chloroethyl)-1H-1,2,3-triazol-1-yl]acetate

• ChemBase ID: 241308
• Molecular Formular: C7H10ClN3O2
• Molecular Mass: 203.6262
• Monoisotopic Mass: 203.04615426
• SMILES: n1n(cc(n1)CCCl)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(nn1)CCCl
• InChI: InChI=1S/C7H10ClN3O2/c1-13-7(12)5-11-4-6(2-3-8)9-10-11/h4H,2-3,5H2,1H3
• InChIKey: QAVGVMOXEJHIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421850
• PubChem SID: 164297218
• PubChem CID: 71756756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54983014
• LogD (pH = 7.4): 0.5498341
• Log P: 0.54983413
• Molar Refractivity: 58.2162 cm^3
• Polarizability: 18.143164 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.082

Product Information

• Purity: 95%