477331-26-3
2-((4-(4-BR-PH)-5-(3-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(3-F-PH)ACETAMIDE
Name2-((4-(4-BR-PH)-5-(3-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(3-F-PH)ACETAMIDE
FormulaC21 H15 Br F N5 O S
1Identification
【Name】
2-((4-(4-BR-PH)-5-(3-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(3-F-PH)ACETAMIDE
【CAS】
【MDL】
MFCD03224925
【English Synonyms】
【Formula】
C21 H15 Br F N5 O S
【MolWeight】
484.352
【Inchi】
InChI=1S/C21H15BrFN5OS/c22-15-6-8-18(9-7-15)28-20(14-3-2-10-24-12-14)26-27-21(28)30-13-19(29)25-17-5-1-4-16(23)11-17/h1-12H,13H2,(H,25,29)
【InChIKey】
InChIKey=YWXJIPQSYIWGPI-UHFFFAOYSA-N
【SMILES】
c1cc(cc(c1)F)NC(=O)CSc2nnc(n2c3ccc(cc3)Br)c4cccnc4
【MOL File】
2-((4-(4-BR-PH)-5-(3….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:6
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-((4-(4-BR-PH)-5-(3-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(3-F-PH)ACETAMIDE.cml