4-(4-chlorophenyl)-5-[(cyanomethyl)sulfanyl]-4H-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 86457
• Molecular Formular: C14H16ClN4O3PS2
• Molecular Mass: 418.858601
• Monoisotopic Mass: 418.0089967
• SMILES: n1(c2ccc(cc2)Cl)c(nnc1SCC#N)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nnc(n1c1ccc(cc1)Cl)SCC#N)OCC
• InChI: InChI=1S/C14H16ClN4O3PS2/c1-3-20-23(24,21-4-2)22-13-17-18-14(25-10-9-16)19(13)12-7-5-11(15)6-8-12/h5-8H,3-4,10H2,1-2H3
• InChIKey: QSVVARLCGOVTAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-5-[(cyanomethyl)sulfanyl]-4H-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 4-(4-chlorophenyl)-5-[(cyanomethyl)sulfanyl]-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: 2-({4-(4-chlorophenyl)-5-[(diethoxyphosphorothioyl)oxy]-4H-1,2,4-triazol-3-yl}thio)acetonitrile

Database IDs

• MDL Number: MFCD00177381
• PubChem SID: 162073573
• PubChem CID: 2798964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5992994
• LogD (pH = 7.4): 3.5993
• Log P: 3.5993
• Molar Refractivity: 115.2509 cm^3
• Polarizability: 41.173 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true