3-(4-chlorophenyl)-4-ethyl-5-(sodiosulfanyl)-4H-1,2,4-triazole

• ChemBase ID: 230683
• Molecular Formular: C10H9ClN3NaS
• Molecular Mass: 261.70633
• Monoisotopic Mass: 261.01034026
• SMILES: n1(c(nnc1S[Na])c1ccc(cc1)Cl)CC
• Canonical SMILES: [Na]Sc1nnc(n1CC)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClN3S.Na/c1-2-14-9(12-13-10(14)15)7-3-5-8(11)6-4-7;/h3-6H,2H2,1H3,(H,13,15);/q;+1/p-1
• InChIKey: DBBYFZQIOVVWAL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965953
• PubChem SID: 164286593
• PubChem CID: 3866000

CALCULATED PROPERTIES

• Molar Refractivity: 73.4261 cm^3
• Polarizability: 26.706234 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5573547
• LogD (pH = 7.4): 1.5574982
• Log P: 1.5575

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.895

Product Information

• Purity: 95%