540775-07-3
2-[(4-ALLYL-5-[[(4-METHYLPHENYL)SULFANYL]METHYL]-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]-1-(4-CHLOROPHENYL)ETHANONE
Name2-[(4-ALLYL-5-[[(4-METHYLPHENYL)SULFANYL]METHYL]-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]-1-(4-CHLOROPHENYL)ETHANONE
pro_formulaC21 H20 Cl N3 O S2
1Identification
【Name】
2-[(4-ALLYL-5-[[(4-METHYLPHENYL)SULFANYL]METHYL]-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]-1-(4-CHLOROPHENYL)ETHANONE
【CAS】
【MDL】
MFCD03765326
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C21 H20 Cl N3 O S2
【pro_molWeight】
429.994
【Inchi】
InChI=1S/C21H20ClN3OS2/c1-3-12-25-20(14-27-18-10-4-15(2)5-11-18)23-24-21(25)28-13-19(26)16-6-8-17(22)9-7-16/h3-11H,1,12-14H2,2H3
【InChIKey】
InChIKey=SDDVBGAFXOPTRO-UHFFFAOYSA-N
【SMILES】
Cc1ccc(cc1)SCc2nnc(n2CC=C)SCC(=O)c3ccc(cc3)Cl
【MOL File】
2-[(4-ALLYL-5-[[(4-M….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:0
pro_acceptors:4
XLogP3:6.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
2-[(4-ALLYL-5-[[(4-METHYLPHENYL)SULFANYL]METHYL]-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]-1-(4-CHLOROPHENYL)ETHANONE.cml