5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C24H26F3N7O4S — CID 162570239

IUPAC5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1CC1=CC(S(=O)(=O)N2CCN(C)CC2)=CCC1
InChIInChI=1S/C24H26F3N7O4S/c1-16-28-22(23-29-21(31-38-23)18-6-8-19(9-7-18)37-24(25,26)27)30-34(16)15-17-4-3-5-20(14-17)39(35,36)33-12-10-32(2)11-13-33/h5-9,14H,3-4,10-13,15H2,1-2H3
InChIKeyZHKNENZIBIFSDF-UHFFFAOYSA-N
MW565.58 g/mol
LogP3.38
Rot. Bonds7

About 5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 162570239) has the molecular formula C24H26F3N7O4S and a molecular weight of 565.58 g/mol. Its IUPAC name is 5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID162570239
Molecular FormulaC24H26F3N7O4S
Molecular Weight565.58 g/mol
Exact Mass565.17
IUPAC Name5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1CC1=CC(S(=O)(=O)N2CCN(C)CC2)=CCC1
InChIInChI=1S/C24H26F3N7O4S/c1-16-28-22(23-29-21(31-38-23)18-6-8-19(9-7-18)37-24(25,26)27)30-34(16)15-17-4-3-5-20(14-17)39(35,36)33-12-10-32(2)11-13-33/h5-9,14H,3-4,10-13,15H2,1-2H3
InChIKeyZHKNENZIBIFSDF-UHFFFAOYSA-N
XLogP3.38
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 162570239) is 5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1CC1=CC(S(=O)(=O)N2CCN(C)CC2)=CCC1.
What is the InChIKey of 5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is ZHKNENZIBIFSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O4S/c1-16-28-22(23-29-21(31-38-23)18-6-8-19(9-7-18)37-24(25,26)27)30-34(16)15-17-4-3-5-20(14-17)39(35,36)33-12-10-32(2)11-13-33/h5-9,14H,3-4,10-13,15H2,1-2H3.
What are the key properties of 5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 565.58 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 162570239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).