1-[(4-chlorophenyl)methyl]-4-(methoxycarbonyl)-1H-1,2,3-triazol-5-olate

• ChemBase ID: 115327
• Molecular Formular: C11H9ClN3O3-
• Molecular Mass: 266.66046
• Monoisotopic Mass: 266.03324384
• SMILES: c1(c(n(nn1)Cc1ccc(Cl)cc1)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1[O-])Cc1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClN3O3/c1-18-11(17)9-10(16)15(14-13-9)6-7-2-4-8(12)5-3-7/h2-5,16H,6H2,1H3/p-1
• InChIKey: PKZKSBXNLADTIE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-4-(methoxycarbonyl)-1H-1,2,3-triazol-5-olate
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]-5-(methoxycarbonyl)-1,2,3-triazol-4-olate
• Synonyms: Sodium 1-(4-chlorobenzyl)-4-(methoxycarbonyl)-1H-1,2,3-triazol-5-olate

Database IDs

• MDL Number: MFCD11986468
• PubChem SID: 162101394
• PubChem CID: 44116713

CALCULATED PROPERTIES

• Acid pKa: 5.482563
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.686036
• LogD (pH = 7.4): 1.7699379
• Log P: 2.973801
• Molar Refractivity: 86.1736 cm^3
• Polarizability: 24.381388 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.604

Product Information

• Purity: 95+%
• Salt Data: Na+