4-(3-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 86446
• Molecular Formular: C13H17ClN3O3PS2
• Molecular Mass: 393.849141
• Monoisotopic Mass: 393.01374773
• SMILES: n1(c2cccc(c2)Cl)c(nnc1SC)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nnc(n1c1cccc(c1)Cl)SC)OCC
• InChI: InChI=1S/C13H17ClN3O3PS2/c1-4-18-21(22,19-5-2)20-12-15-16-13(23-3)17(12)11-8-6-7-10(14)9-11/h6-9H,4-5H2,1-3H3
• InChIKey: DHYHNIOGADIHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 4-(3-chlorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: O-[4-(3-chlorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl] O,O-diethyl phosphothioate

Database IDs

• MDL Number: MFCD00177336
• PubChem SID: 162073562
• PubChem CID: 617908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.542499
• LogD (pH = 7.4): 4.5425
• Log P: 4.5425
• Molar Refractivity: 110.0394 cm^3
• Polarizability: 39.471237 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true