3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine

C16H12F6N4O2S2 — CID 134306727

IUPAC3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nnc(-c2ccc(C(F)(F)F)s2)n1C
InChIInChI=1S/C16H12F6N4O2S2/c1-3-30(27,28)10-6-8(15(17,18)19)7-23-12(10)14-25-24-13(26(14)2)9-4-5-11(29-9)16(20,21)22/h4-7H,3H2,1-2H3
InChIKeyVUDCPHUNTCYHOP-UHFFFAOYSA-N
MW470.42 g/mol
LogP4.44
Rot. Bonds4

About 3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine

3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine (PubChem CID 134306727) has the molecular formula C16H12F6N4O2S2 and a molecular weight of 470.42 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
PubChem CID134306727
Molecular FormulaC16H12F6N4O2S2
Molecular Weight470.42 g/mol
Exact Mass470.03
IUPAC Name3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nnc(-c2ccc(C(F)(F)F)s2)n1C
InChIInChI=1S/C16H12F6N4O2S2/c1-3-30(27,28)10-6-8(15(17,18)19)7-23-12(10)14-25-24-13(26(14)2)9-4-5-11(29-9)16(20,21)22/h4-7H,3H2,1-2H3
InChIKeyVUDCPHUNTCYHOP-UHFFFAOYSA-N
XLogP4.44
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile
CID 130286778
3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 168753793
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
CID 145380726
2-[5-(3-chlorophenyl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
CID 129040689
3-ethylsulfonyl-2-[5-(6-fluoro-3-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040706
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
CID 154619153
3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040701
2-[3-ethylsulfonyl-5-(trimethoxymethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118570981
5-chloro-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 118581452
5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine
CID 135273642
5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine
CID 130286780
5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 118900962

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine (CID 134306727) is 3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nnc(-c2ccc(C(F)(F)F)s2)n1C.
What is the InChIKey of 3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is VUDCPHUNTCYHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4O2S2/c1-3-30(27,28)10-6-8(15(17,18)19)7-23-12(10)14-25-24-13(26(14)2)9-4-5-11(29-9)16(20,21)22/h4-7H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine?
3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 470.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 134306727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).