3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C20H20F3N3O3S — CID 58243950

IUPAC3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCCS(=O)(=O)c1ccccc1-c1nnc(C(C)(C)Oc2c(F)cc(F)cc2F)n1C
InChIInChI=1S/C20H20F3N3O3S/c1-5-30(27,28)16-9-7-6-8-13(16)18-24-25-19(26(18)4)20(2,3)29-17-14(22)10-12(21)11-15(17)23/h6-11H,5H2,1-4H3
InChIKeyJDNCTBHMFARXNY-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.01
Rot. Bonds6

About 3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58243950) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58243950
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCCS(=O)(=O)c1ccccc1-c1nnc(C(C)(C)Oc2c(F)cc(F)cc2F)n1C
InChIInChI=1S/C20H20F3N3O3S/c1-5-30(27,28)16-9-7-6-8-13(16)18-24-25-19(26(18)4)20(2,3)29-17-14(22)10-12(21)11-15(17)23/h6-11H,5H2,1-4H3
InChIKeyJDNCTBHMFARXNY-UHFFFAOYSA-N
XLogP4.01
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58243950) is 3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is CCS(=O)(=O)c1ccccc1-c1nnc(C(C)(C)Oc2c(F)cc(F)cc2F)n1C.
What is the InChIKey of 3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is JDNCTBHMFARXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-5-30(27,28)16-9-7-6-8-13(16)18-24-25-19(26(18)4)20(2,3)29-17-14(22)10-12(21)11-15(17)23/h6-11H,5H2,1-4H3.
What are the key properties of 3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 439.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58243950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).