577984-43-1
2-[[5-[[(4,6-DIMETHYL-2-PYRIMIDINYL)THIO]METHYL]-4-(2-PROPENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO]-N-(2-METACETAMIDE
Name2-[[5-[[(4,6-DIMETHYL-2-PYRIMIDINYL)THIO]METHYL]-4-(2-PROPENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO]-N-(2-METACETAMIDE
1Identification
【Name】
2-[[5-[[(4,6-DIMETHYL-2-PYRIMIDINYL)THIO]METHYL]-4-(2-PROPENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO]-N-(2-METACETAMIDE
【CAS】
【MDL】
MFCD04021754
【English Synonyms】
【Formula】
C27 H26 N6 O3 S2
【MolWeight】
546.673
【Inchi】
InChI=1S/C27H26N6O3S2/c1-5-10-33-24(14-37-26-28-16(2)11-17(3)29-26)31-32-27(33)38-15-25(34)30-20-13-22-19(12-23(20)35-4)18-8-6-7-9-21(18)36-22/h5-9,11-13H,1,10,14-15H2,2-4H3,(H,30,34)
【InChIKey】
InChIKey=WDMUKHQSDBRMEN-UHFFFAOYSA-N
【SMILES】
Cc1cc(nc(n1)SCc2nnc(n2CC=C)SCC(=O)Nc3cc4c(cc3OC)c5ccccc5o4)C
【MOL File】
2-[[5-[[(4,6-DIMETHY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:9
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-[[5-[[(4,6-DIMETHYL-2-PYRIMIDINYL)THIO]METHYL]-4-(2-PROPENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO]-N-(2-METACETAMIDE.cml