5-(2-fluorophenoxymethyl)-4-(1-methoxypropan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230335
• Molecular Formular: C13H16FN3O2S
• Molecular Mass: 297.3484432
• Monoisotopic Mass: 297.09472599
• SMILES: n1(c(nnc1COc1c(F)cccc1)S)C(COC)C
• Canonical SMILES: COCC(n1c(COc2ccccc2F)nnc1S)C
• InChI: InChI=1S/C13H16FN3O2S/c1-9(7-18-2)17-12(15-16-13(17)20)8-19-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,16,20)
• InChIKey: ACYXBQNTHKAMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-4-(1-methoxypropan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-4-(1-methoxypropan-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Fluoro-phenoxymethyl)-4-(2-methoxy-1-methyl-ethyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03651678
• PubChem SID: 164286245
• PubChem CID: 3818500

CALCULATED PROPERTIES

• Acid pKa: 7.3573847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0419443
• LogD (pH = 7.4): 1.7424598
• Log P: 2.047727
• Molar Refractivity: 77.6903 cm^3
• Polarizability: 29.145037 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.61

Product Information

• Purity: 95%