4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide

C17H15F3N4O4S — CID 10251963

IUPAC4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(OCC(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H15F3N4O4S/c1-27-13-6-2-11(3-7-13)15-22-16(28-10-17(18,19)20)23-24(15)12-4-8-14(9-5-12)29(21,25)26/h2-9H,10H2,1H3,(H2,21,25,26)
InChIKeyGGZNYNVMHZNGFA-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.53
Rot. Bonds6

About 4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide

4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 10251963) has the molecular formula C17H15F3N4O4S and a molecular weight of 428.39 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID10251963
Molecular FormulaC17H15F3N4O4S
Molecular Weight428.39 g/mol
Exact Mass428.08
IUPAC Name4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(OCC(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H15F3N4O4S/c1-27-13-6-2-11(3-7-13)15-22-16(28-10-17(18,19)20)23-24(15)12-4-8-14(9-5-12)29(21,25)26/h2-9H,10H2,1H3,(H2,21,25,26)
InChIKeyGGZNYNVMHZNGFA-UHFFFAOYSA-N
XLogP2.53
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide (CID 10251963) is 4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide is COc1ccc(-c2nc(OCC(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is GGZNYNVMHZNGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4S/c1-27-13-6-2-11(3-7-13)15-22-16(28-10-17(18,19)20)23-24(15)12-4-8-14(9-5-12)29(21,25)26/h2-9H,10H2,1H3,(H2,21,25,26).
What are the key properties of 4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 428.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10251963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).