4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 101970
• Molecular Formular: C13H14F3N3OS
• Molecular Mass: 317.3299696
• Monoisotopic Mass: 317.08096774
• SMILES: n1(c(nnc1S)c1ccc(C(F)(F)F)cc1)CCCOC
• Canonical SMILES: COCCCn1c(S)nnc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3OS/c1-20-8-2-7-19-11(17-18-12(19)21)9-3-5-10(6-4-9)13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,21)
• InChIKey: AZJCUZUKSXZWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 261965-18-8
• MDL Number: MFCD00105841
• PubChem SID: 162088146
• PubChem CID: 2743575

CALCULATED PROPERTIES

• Acid pKa: 7.34432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.805057
• LogD (pH = 7.4): 2.4994173
• Log P: 2.8110604
• Molar Refractivity: 88.593 cm^3
• Polarizability: 28.674206 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%