731801-15-3
1-(2-[4-(3-CHLORO-4-METHOXY-PHENYL)-5-PHENYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYL]-ACETYL)-PIPERIDINE-4-CARBOXYLIC ACID
Name1-(2-[4-(3-CHLORO-4-METHOXY-PHENYL)-5-PHENYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYL]-ACETYL)-PIPERIDINE-4-CARBOXYLIC ACID
FormulaC23 H23 Cl N4 O4 S
1Identification
【Name】
1-(2-[4-(3-CHLORO-4-METHOXY-PHENYL)-5-PHENYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYL]-ACETYL)-PIPERIDINE-4-CARBOXYLIC ACID
【CAS】
【MDL】
MFCD04627148
【English Synonyms】
【Formula】
C23 H23 Cl N4 O4 S
【MolWeight】
486.978
【Inchi】
InChI=1S/C23H23ClN4O4S/c1-32-19-8-7-17(13-18(19)24)28-21(15-5-3-2-4-6-15)25-26-23(28)33-14-20(29)27-11-9-16(10-12-27)22(30)31/h2-8,13,16H,9-12,14H2,1H3,(H,30,31)
【InChIKey】
InChIKey=JKVJIXYIUMZFIZ-UHFFFAOYSA-N
【SMILES】
COc1ccc(cc1Cl)n2c(nnc2SCC(=O)N3CCC(CC3)C(=O)O)c4ccccc4
【MOL File】
1-(2-[4-(3-CHLORO-4-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:8
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-(2-[4-(3-CHLORO-4-METHOXY-PHENYL)-5-PHENYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYL]-ACETYL)-PIPERIDINE-4-CARBOXYLIC ACID.cml