477329-79-6
2-[[4-(4-BROMOPHENYL)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL]-N-(3-CHLORO-2-METHYLPHENYL)ACETAMIDE
Name2-[[4-(4-BROMOPHENYL)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL]-N-(3-CHLORO-2-METHYLPHENYL)ACETAMIDE
FormulaC22 H17 Br Cl N5 O S
1Identification
【Name】
2-[[4-(4-BROMOPHENYL)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL]-N-(3-CHLORO-2-METHYLPHENYL)ACETAMIDE
【CAS】
【MDL】
MFCD03224672
【English Synonyms】
【Formula】
C22 H17 Br Cl N5 O S
【MolWeight】
514.833
【Inchi】
InChI=1S/C22H17BrClN5OS/c1-14-18(24)3-2-4-19(14)26-20(30)13-31-22-28-27-21(15-9-11-25-12-10-15)29(22)17-7-5-16(23)6-8-17/h2-12H,13H2,1H3,(H,26,30)
【InChIKey】
InChIKey=STSOZVPBECFBGT-UHFFFAOYSA-N
【SMILES】
Cc1c(cccc1Cl)NC(=O)CSc2nnc(n2c3ccc(cc3)Br)c4ccncc4
【MOL File】
2-[[4-(4-BROMOPHENYL….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-BROMOPHENYL)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL]-N-(3-CHLORO-2-METHYLPHENYL)ACETAMIDE.cml