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

C18H13F4N5O2S — CID 130286778

IUPAC4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nnc(-c2ccc(C#N)c(F)c2)n1C
InChIInChI=1S/C18H13F4N5O2S/c1-3-30(28,29)14-7-12(18(20,21)22)9-24-15(14)17-26-25-16(27(17)2)10-4-5-11(8-23)13(19)6-10/h4-7,9H,3H2,1-2H3
InChIKeyACIDJTGSSRUKIG-UHFFFAOYSA-N
MW439.39 g/mol
LogP3.37
Rot. Bonds4

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

4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile (PubChem CID 130286778) has the molecular formula C18H13F4N5O2S and a molecular weight of 439.39 g/mol. Its IUPAC name is 4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile
PubChem CID130286778
Molecular FormulaC18H13F4N5O2S
Molecular Weight439.39 g/mol
Exact Mass439.07
IUPAC Name4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nnc(-c2ccc(C#N)c(F)c2)n1C
InChIInChI=1S/C18H13F4N5O2S/c1-3-30(28,29)14-7-12(18(20,21)22)9-24-15(14)17-26-25-16(27(17)2)10-4-5-11(8-23)13(19)6-10/h4-7,9H,3H2,1-2H3
InChIKeyACIDJTGSSRUKIG-UHFFFAOYSA-N
XLogP3.37
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 134306727
3-ethylsulfonyl-2-[5-(6-fluoro-3-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040706
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
CID 145380726
3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040701
5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine
CID 135273642
3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 168753793
2-[5-(3-chlorophenyl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
CID 129040689
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-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine
CID 130286780
6-(difluoromethylsulfinyl)-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-c]pyridine
CID 137403869
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole
CID 126732588

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile (CID 130286778) is 4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nnc(-c2ccc(C#N)c(F)c2)n1C.
What is the InChIKey of 4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is ACIDJTGSSRUKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O2S/c1-3-30(28,29)14-7-12(18(20,21)22)9-24-15(14)17-26-25-16(27(17)2)10-4-5-11(8-23)13(19)6-10/h4-7,9H,3H2,1-2H3.
What are the key properties of 4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile?
4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 439.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 130286778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).