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

• ChemBase ID: 27826
• Molecular Formular: C10H10FN3S
• Molecular Mass: 223.2699032
• Monoisotopic Mass: 223.05794656
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccc(cc1)F
• InChI: InChI=1S/C10H10FN3S/c1-2-14-9(12-13-10(14)15)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,13,15)
• InChIKey: GOJHSRQOQIHNJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29552-52-1
• MDL Number: MFCD03900771
• PubChem SID: 160991133
• PubChem CID: 676234

CALCULATED PROPERTIES

• Acid pKa: 7.51947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4156902
• LogD (pH = 7.4): 2.186536
• Log P: 2.4197376
• Molar Refractivity: 71.6754 cm^3
• Polarizability: 22.86002 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.033

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%