577998-44-8
2-[[5-[[(4,6-DIMETHYL-2-PYRIMIDINYL)THIO]METHYL]-4-ETHYL-4H-1,2,4-TRIAZOL-3-YL]THIO]-N-(2-METHOXY-3-ACETAMIDE
Name2-[[5-[[(4,6-DIMETHYL-2-PYRIMIDINYL)THIO]METHYL]-4-ETHYL-4H-1,2,4-TRIAZOL-3-YL]THIO]-N-(2-METHOXY-3-ACETAMIDE
1Identification
【Name】
2-[[5-[[(4,6-DIMETHYL-2-PYRIMIDINYL)THIO]METHYL]-4-ETHYL-4H-1,2,4-TRIAZOL-3-YL]THIO]-N-(2-METHOXY-3-ACETAMIDE
【CAS】
【MDL】
MFCD04022704
【English Synonyms】
【Formula】
C26 H26 N6 O3 S2
【MolWeight】
534.662
【Inchi】
InChI=1S/C26H26N6O3S2/c1-5-32-23(13-36-25-27-15(2)10-16(3)28-25)30-31-26(32)37-14-24(33)29-19-12-21-18(11-22(19)34-4)17-8-6-7-9-20(17)35-21/h6-12H,5,13-14H2,1-4H3,(H,29,33)
【InChIKey】
InChIKey=QMDMRLCGIHCJEQ-UHFFFAOYSA-N
【SMILES】
CCn1c(nnc1SCC(=O)Nc2cc3c(cc2OC)c4ccccc4o3)CSc5nc(cc(n5)C)C
【MOL File】
2-[[5-[[(4,6-DIMETHY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:9
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-[[5-[[(4,6-DIMETHYL-2-PYRIMIDINYL)THIO]METHYL]-4-ETHYL-4H-1,2,4-TRIAZOL-3-YL]THIO]-N-(2-METHOXY-3-ACETAMIDE.cml