4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide

C19H15F3N6O4S — CID 73331235

IUPAC4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H15F3N6O4S/c1-11-24-17(26-28(11)10-12-2-8-15(9-3-12)33(23,29)30)18-25-16(27-32-18)13-4-6-14(7-5-13)31-19(20,21)22/h2-9H,10H2,1H3,(H2,23,29,30)
InChIKeyDLJUBSWIHIYZRO-UHFFFAOYSA-N
MW480.43 g/mol
LogP2.90
Rot. Bonds6

About 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide

4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide (PubChem CID 73331235) has the molecular formula C19H15F3N6O4S and a molecular weight of 480.43 g/mol. Its IUPAC name is 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide
PubChem CID73331235
Molecular FormulaC19H15F3N6O4S
Molecular Weight480.43 g/mol
Exact Mass480.08
IUPAC Name4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H15F3N6O4S/c1-11-24-17(26-28(11)10-12-2-8-15(9-3-12)33(23,29)30)18-25-16(27-32-18)13-4-6-14(7-5-13)31-19(20,21)22/h2-9H,10H2,1H3,(H2,23,29,30)
InChIKeyDLJUBSWIHIYZRO-UHFFFAOYSA-N
XLogP2.90
TPSA139.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide (CID 73331235) is 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide is Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide?
The InChIKey is DLJUBSWIHIYZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O4S/c1-11-24-17(26-28(11)10-12-2-8-15(9-3-12)33(23,29)30)18-25-16(27-32-18)13-4-6-14(7-5-13)31-19(20,21)22/h2-9H,10H2,1H3,(H2,23,29,30).
What are the key properties of 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide?
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide has a molecular weight of 480.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 73331235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).