3-(4-fluorophenyl)-4-phenyl-5-(sodiosulfanyl)-4H-1,2,4-triazole

• ChemBase ID: 230682
• Molecular Formular: C14H9FN3NaS
• Molecular Mass: 293.2945332
• Monoisotopic Mass: 293.0398908
• SMILES: n1(c(nnc1S[Na])c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: [Na]Sc1nnc(n1c1ccccc1)c1ccc(cc1)F
• InChI: InChI=1S/C14H10FN3S.Na/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12;/h1-9H,(H,17,19);/q;+1/p-1
• InChIKey: XIMFTPCMFHGGPK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-4-phenyl-5-(sodiosulfanyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(4-fluorophenyl)-4-phenyl-5-(sodiosulfanyl)-1,2,4-triazole
• Synonyms: sodium 5-(4-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiolate

Database IDs

• MDL Number: MFCD06337664
• PubChem SID: 164286592
• PubChem CID: 3406542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0983157
• LogD (pH = 7.4): 2.098399
• Log P: 2.0984
• Molar Refractivity: 94.186 cm^3
• Polarizability: 31.149702 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.679

Product Information

• Purity: 95%