2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C17H13BrF3N7O2S — CID 129140360

IUPAC2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1ccc(-n2cnc(Br)n2)nc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H13BrF3N7O2S/c1-3-31(29,30)11-4-5-12(28-8-23-16(18)26-28)25-13(11)15-24-10-6-9(17(19,20)21)7-22-14(10)27(15)2/h4-8H,3H2,1-2H3
InChIKeyBUOWZLOJWNMAQQ-UHFFFAOYSA-N
MW516.30 g/mol
LogP3.19
Rot. Bonds4

About 2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 129140360) has the molecular formula C17H13BrF3N7O2S and a molecular weight of 516.30 g/mol. Its IUPAC name is 2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID129140360
Molecular FormulaC17H13BrF3N7O2S
Molecular Weight516.30 g/mol
Exact Mass515.00
IUPAC Name2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1ccc(-n2cnc(Br)n2)nc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H13BrF3N7O2S/c1-3-31(29,30)11-4-5-12(28-8-23-16(18)26-28)25-13(11)15-24-10-6-9(17(19,20)21)7-22-14(10)27(15)2/h4-8H,3H2,1-2H3
InChIKeyBUOWZLOJWNMAQQ-UHFFFAOYSA-N
XLogP3.19
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
1-[6-(3,6-dimethylimidazo[4,5-b]pyridin-2-yl)-5-ethylsulfonyl-2-pyridinyl]-1,2,4-triazol-3-amine
CID 129130482
2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 129130472
2-[3-ethylsulfonyl-5-(trimethoxymethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118570981
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
2-[3-ethylsulfonyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134521194
3-(4-chlorophenyl)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 178171012
2-[3-ethylsulfinyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 129140267
2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 168917633
5-chloro-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 118581452
6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine
CID 118581459
2-[6-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 158048184

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 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) is 2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is CCS(=O)(=O)c1ccc(-n2cnc(Br)n2)nc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is BUOWZLOJWNMAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N7O2S/c1-3-31(29,30)11-4-5-12(28-8-23-16(18)26-28)25-13(11)15-24-10-6-9(17(19,20)21)7-22-14(10)27(15)2/h4-8H,3H2,1-2H3.
What are the key properties of 2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 516.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 129140360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).