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

• ChemBase ID: 267333
• Molecular Formular: C3H3F3N4S
• Molecular Mass: 184.1429296
• Monoisotopic Mass: 184.00305178
• SMILES: n1(c(nnn1)S)CC(F)(F)F
• Canonical SMILES: Sc1nnnn1CC(F)(F)F
• InChI: InChI=1S/C3H3F3N4S/c4-3(5,6)1-10-2(11)7-8-9-10/h1H2,(H,7,9,11)
• InChIKey: AMPTXMDDXPPILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11202740
• PubChem SID: 164323243
• PubChem CID: 18924569

CALCULATED PROPERTIES

• Acid pKa: 6.312554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0255681
• LogD (pH = 7.4): 0.12755157
• Log P: 1.0852652
• Molar Refractivity: 46.4678 cm^3
• Polarizability: 11.9397745 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%