575469-40-8
1-(3,4-DICHLOROPHENYL)-2-[[4-(4-METHYLPHENYL)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL]ETHANONE
Name1-(3,4-DICHLOROPHENYL)-2-[[4-(4-METHYLPHENYL)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL]ETHANONE
FormulaC22 H16 Cl2 N4 O S
1Identification
【Name】
1-(3,4-DICHLOROPHENYL)-2-[[4-(4-METHYLPHENYL)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL]ETHANONE
【CAS】
【MDL】
MFCD03474323
【English Synonyms】
【Formula】
C22 H16 Cl2 N4 O S
【MolWeight】
455.367
【Inchi】
InChI=1S/C22H16Cl2N4OS/c1-14-2-5-17(6-3-14)28-21(15-8-10-25-11-9-15)26-27-22(28)30-13-20(29)16-4-7-18(23)19(24)12-16/h2-12H,13H2,1H3
【InChIKey】
InChIKey=GTXQBUDMPFSVMZ-UHFFFAOYSA-N
【SMILES】
Cc1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(c(c3)Cl)Cl)c4ccncc4
【MOL File】
1-(3,4-DICHLOROPHENY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:5
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-(3,4-DICHLOROPHENYL)-2-[[4-(4-METHYLPHENYL)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL]ETHANONE.cml