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

C18H15F3N8O2S — CID 166717272

IUPAC3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine
SMILESCCS(=O)(=O)c1cc(-n2cncn2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C18H15F3N8O2S/c1-3-32(30,31)14-7-12(29-10-22-9-25-29)8-24-15(14)17-27-26-16(28(17)2)13-6-11(4-5-23-13)18(19,20)21/h4-10H,3H2,1-2H3
InChIKeySVWFQNAONFIXEY-UHFFFAOYSA-N
MW464.43 g/mol
LogP2.33
Rot. Bonds5

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

3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine (PubChem CID 166717272) has the molecular formula C18H15F3N8O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine
PubChem CID166717272
Molecular FormulaC18H15F3N8O2S
Molecular Weight464.43 g/mol
Exact Mass464.10
IUPAC Name3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine
SMILESCCS(=O)(=O)c1cc(-n2cncn2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C18H15F3N8O2S/c1-3-32(30,31)14-7-12(29-10-22-9-25-29)8-24-15(14)17-27-26-16(28(17)2)13-6-11(4-5-23-13)18(19,20)21/h4-10H,3H2,1-2H3
InChIKeySVWFQNAONFIXEY-UHFFFAOYSA-N
XLogP2.33
TPSA121.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-ethylsulfonyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134521194
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
2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine
CID 140914175
3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine
CID 126506777
6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine
CID 138523128
N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide
CID 162615179
tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamate
CID 135283262
2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid
CID 172867976
3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 134306727
4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine
CID 135273661
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
CID 154619151

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine?
The IUPAC name of 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine (CID 166717272) is 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine?
The canonical SMILES for 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine is CCS(=O)(=O)c1cc(-n2cncn2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine?
The InChIKey is SVWFQNAONFIXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N8O2S/c1-3-32(30,31)14-7-12(29-10-22-9-25-29)8-24-15(14)17-27-26-16(28(17)2)13-6-11(4-5-23-13)18(19,20)21/h4-10H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine?
3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine has a molecular weight of 464.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-5-(1,2,4-triazol-1-yl)pyridine is sourced from PubChem (CID 166717272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).