477329-76-3
2-((4-(4-BR-PH)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(4-F-PH)ETHANONE
Name2-((4-(4-BR-PH)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(4-F-PH)ETHANONE
FormulaC21 H14 Br F N4 O S
1Identification
【Name】
2-((4-(4-BR-PH)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(4-F-PH)ETHANONE
【CAS】
【MDL】
MFCD03224593
【English Synonyms】
【Formula】
C21 H14 Br F N4 O S
【MolWeight】
469.337
【Inchi】
InChI=1S/C21H14BrFN4OS/c22-16-3-7-18(8-4-16)27-20(15-9-11-24-12-10-15)25-26-21(27)29-13-19(28)14-1-5-17(23)6-2-14/h1-12H,13H2
【InChIKey】
InChIKey=BEJAEMQYNHMUGD-UHFFFAOYSA-N
【SMILES】
c1cc(ccc1C(=O)CSc2nnc(n2c3ccc(cc3)Br)c4ccncc4)F
【MOL File】
2-((4-(4-BR-PH)-5-(4….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:5
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-((4-(4-BR-PH)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(4-F-PH)ETHANONE.cml