1-(4-fluorophenyl)-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 58940
• Molecular Formular: C7H5FN4S
• Molecular Mass: 196.2048032
• Monoisotopic Mass: 196.0218954
• SMILES: n1nn(c(n1)S)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nnnc1S
• InChI: InChI=1S/C7H5FN4S/c8-5-1-3-6(4-2-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)
• InChIKey: SJCRPJPNUXPIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(4-fluorophenyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(4-Fluorophenyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD00101081
• PubChem SID: 162063703
• PubChem CID: 806436

CALCULATED PROPERTIES

• Acid pKa: 6.8856525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9139861
• LogD (pH = 7.4): 1.3507382
• Log P: 1.9308293
• Molar Refractivity: 50.6924 cm^3
• Polarizability: 18.439697 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false