1-[4-(trifluoromethoxy)phenyl]-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 246983
• Molecular Formular: C8H5F3N4OS
• Molecular Mass: 262.2117096
• Monoisotopic Mass: 262.01361646
• SMILES: n1(c(nnn1)S)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Sc1nnnn1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H5F3N4OS/c9-8(10,11)16-6-3-1-5(2-4-6)15-7(17)12-13-14-15/h1-4H,(H,12,14,17)
• InChIKey: IGNYLBCSNHGHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06010274
• PubChem SID: 164302893
• PubChem CID: 2732840

CALCULATED PROPERTIES

• Acid pKa: 6.589489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1865835
• LogD (pH = 7.4): 2.4404693
• Log P: 3.219239
• Molar Refractivity: 53.5463 cm^3
• Polarizability: 20.749352 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.078

Product Information

• Purity: 95%