116989-83-4
((1-(4-BROMOPHENYL)-5-((9-CHLORO-6H-INDOLO(2,3-B)QUINOXALIN-6-YL)METHYL)-1H-1,3,4-TRIAZOL-2-YL)THIO)ACETIC ACID
Name((1-(4-BROMOPHENYL)-5-((9-CHLORO-6H-INDOLO(2,3-B)QUINOXALIN-6-YL)METHYL)-1H-1,3,4-TRIAZOL-2-YL)THIO)ACETIC ACID
FormulaC25 H16 Br Cl N6 O2 S
1Identification
【Name】
((1-(4-BROMOPHENYL)-5-((9-CHLORO-6H-INDOLO(2,3-B)QUINOXALIN-6-YL)METHYL)-1H-1,3,4-TRIAZOL-2-YL)THIO)ACETIC ACID
【CAS】
【MDL】
MFCD01671771
【English Synonyms】
【Formula】
C25 H16 Br Cl N6 O2 S
【MolWeight】
579.864
【Inchi】
InChI=1S/C25H16BrClN6O2S/c26-14-5-8-16(9-6-14)33-21(30-31-25(33)36-13-22(34)35)12-32-20-10-7-15(27)11-17(20)23-24(32)29-19-4-2-1-3-18(19)28-23/h1-11H,12-13H2,(H,34,35)
【InChIKey】
InChIKey=BABLAKMJGGAYOR-UHFFFAOYSA-N
【SMILES】
c1ccc2c(c1)nc3c4cc(ccc4n(c3n2)Cc5nnc(n5c6ccc(cc6)Br)SCC(=O)O)Cl
【MOL File】
((1-(4-BROMOPHENYL)-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:8
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
((1-(4-BROMOPHENYL)-5-((9-CHLORO-6H-INDOLO(2,3-B)QUINOXALIN-6-YL)METHYL)-1H-1,3,4-TRIAZOL-2-YL)THIO)ACETIC ACID.cml