5-(undecan-6-ylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 3966
• Molecular Formular: C14H25N3O2S
• Molecular Mass: 299.4322
• Monoisotopic Mass: 299.16674806
• SMILES: [nH]1nnc(c1SC(CCCCC)CCCCC)C(=O)O
• Canonical SMILES: CCCCCC(Sc1[nH]nnc1C(=O)O)CCCCC
• InChI: InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)
• InChIKey: GROSWUGUHPUYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(undecan-6-ylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-(undecan-6-ylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid
• Synonyms: 4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole

Database IDs

• PubChem SID: 160967401; 46506477
• PubChem CID: 444302

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9578567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4573648
• LogD (pH = 7.4): 1.6275668
• Log P: 4.935779
• Molar Refractivity: 82.9186 cm^3
• Polarizability: 31.934715 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.19
• LOG S: -4.66
• Solubility (Water): 6.62e-03 g/l

DETAILS

DrugBank - DB04374

Drug information: experimental