2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole

C18H15F3N6O4S2 — CID 118616781

IUPAC2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole
SMILESCCS(=O)(=O)c1ccc(-n2cncn2)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2n1C
InChIInChI=1S/C18H15F3N6O4S2/c1-3-32(28,29)14-6-7-15(27-10-22-9-23-27)25-16(14)17-24-12-8-11(4-5-13(12)26(17)2)33(30,31)18(19,20)21/h4-10H,3H2,1-2H3
InChIKeyHBMBZDRDBGSSHT-UHFFFAOYSA-N
MW500.48 g/mol
LogP2.30
Rot. Bonds5

About 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole

2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole (PubChem CID 118616781) has the molecular formula C18H15F3N6O4S2 and a molecular weight of 500.48 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole
PubChem CID118616781
Molecular FormulaC18H15F3N6O4S2
Molecular Weight500.48 g/mol
Exact Mass500.05
IUPAC Name2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole
SMILESCCS(=O)(=O)c1ccc(-n2cncn2)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2n1C
InChIInChI=1S/C18H15F3N6O4S2/c1-3-32(28,29)14-6-7-15(27-10-22-9-23-27)25-16(14)17-24-12-8-11(4-5-13(12)26(17)2)33(30,31)18(19,20)21/h4-10H,3H2,1-2H3
InChIKeyHBMBZDRDBGSSHT-UHFFFAOYSA-N
XLogP2.30
TPSA129.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 129130472
2-[6-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 158048184
3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine
CID 175205999
1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine
CID 129140353
2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 129140360
1-[6-(3,6-dimethylimidazo[4,5-b]pyridin-2-yl)-5-ethylsulfonyl-2-pyridinyl]-1,2,4-triazol-3-amine
CID 129130482
2-(5-ethylsulfonylpyrimidin-4-yl)-1-methyl-5-(trifluoromethyl)benzimidazole
CID 57345405
5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1-methylbenzimidazole
CID 90275847
2-[3-ethylsulfinyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 129140267
2-[3-ethylsulfonyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134521194
1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole
CID 22903244
2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 154691481

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole?
The IUPAC name of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole (CID 118616781) is 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole.
What is the SMILES notation for 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole?
The canonical SMILES for 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole is CCS(=O)(=O)c1ccc(-n2cncn2)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole?
The InChIKey is HBMBZDRDBGSSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O4S2/c1-3-32(28,29)14-6-7-15(27-10-22-9-23-27)25-16(14)17-24-12-8-11(4-5-13(12)26(17)2)33(30,31)18(19,20)21/h4-10H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole?
2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole has a molecular weight of 500.48 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole is sourced from PubChem (CID 118616781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).