1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole

C19H17F6N3O3S — CID 162569706

IUPAC1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1cc(C2=CC=C(OC(F)(F)F)CC2C)nn1
InChIInChI=1S/C19H17F6N3O3S/c1-3-32(29,30)17-9-12(18(20,21)22)4-7-16(17)28-10-15(26-27-28)14-6-5-13(8-11(14)2)31-19(23,24)25/h4-7,9-11H,3,8H2,1-2H3
InChIKeyKXWNOVYPMDFGGM-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.92
Rot. Bonds5

About 1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole

1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole (PubChem CID 162569706) has the molecular formula C19H17F6N3O3S and a molecular weight of 481.42 g/mol. Its IUPAC name is 1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole.

Molecular Properties

Compound Name1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole
PubChem CID162569706
Molecular FormulaC19H17F6N3O3S
Molecular Weight481.42 g/mol
Exact Mass481.09
IUPAC Name1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1cc(C2=CC=C(OC(F)(F)F)CC2C)nn1
InChIInChI=1S/C19H17F6N3O3S/c1-3-32(29,30)17-9-12(18(20,21)22)4-7-16(17)28-10-15(26-27-28)14-6-5-13(8-11(14)2)31-19(23,24)25/h4-7,9-11H,3,8H2,1-2H3
InChIKeyKXWNOVYPMDFGGM-UHFFFAOYSA-N
XLogP4.92
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole
CID 72704062
[1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol
CID 129248810
3-amino-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 174886144
3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium
CID 126720622
1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole
CID 134595379
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine
CID 134448216
4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole
CID 135350389
2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one
CID 156641607
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
CID 145380726
[2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol
CID 140939422
ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate
CID 129248575

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole?
The IUPAC name of 1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole (CID 162569706) is 1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole.
What is the SMILES notation for 1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole?
The canonical SMILES for 1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole is CCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1cc(C2=CC=C(OC(F)(F)F)CC2C)nn1.
What is the InChIKey of 1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole?
The InChIKey is KXWNOVYPMDFGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O3S/c1-3-32(29,30)17-9-12(18(20,21)22)4-7-16(17)28-10-15(26-27-28)14-6-5-13(8-11(14)2)31-19(23,24)25/h4-7,9-11H,3,8H2,1-2H3.
What are the key properties of 1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole?
1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole has a molecular weight of 481.42 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole is sourced from PubChem (CID 162569706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).