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

• ChemBase ID: 246978
• Molecular Formular: C7H5FN4S
• Molecular Mass: 196.2048032
• Monoisotopic Mass: 196.0218954
• SMILES: n1(c(nnn1)S)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nnnc1S
• InChI: InChI=1S/C7H5FN4S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)
• InChIKey: LJTAYQURXWOBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14210-42-5
• MDL Number: MFCD06655375
• PubChem SID: 164302888
• PubChem CID: 4961994

CALCULATED PROPERTIES

• Acid pKa: 6.9116316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.914945
• LogD (pH = 7.4): 1.3677293
• Log P: 1.9308293
• Molar Refractivity: 50.6924 cm^3
• Polarizability: 18.44214 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 146°C
• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%