5-(dodecylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 4632
• Molecular Formular: C15H27N3O2S
• Molecular Mass: 313.45878
• Monoisotopic Mass: 313.18239812
• SMILES: CCCCCCCCCCCCSc1[nH]nnc1C(=O)O
• Canonical SMILES: CCCCCCCCCCCCSc1[nH]nnc1C(=O)O
• InChI: InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: IEZPFPQAXAREGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dodecylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-(dodecylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• PubChem SID: 99443450; 160968064
• PubChem CID: 24180714

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9591656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9561458
• LogD (pH = 7.4): 2.1215703
• Log P: 5.434166
• Molar Refractivity: 87.7296 cm^3
• Polarizability: 33.771008 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.04
• LOG S: -5.07
• Solubility (Water): 2.70e-03 g/l

DETAILS

DrugBank - DB06979

Drug information: experimental