2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C16H13F3N6O2S — CID 121405229

IUPAC2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc2n[nH]nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C16H13F3N6O2S/c1-3-28(26,27)13-5-10-9(22-24-23-10)4-8(13)15-21-11-6-14(16(17,18)19)20-7-12(11)25(15)2/h4-7H,3H2,1-2H3,(H,22,23,24)
InChIKeyXIQWNPYQKKZLEL-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.72
Rot. Bonds3

About 2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 121405229) has the molecular formula C16H13F3N6O2S and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID121405229
Molecular FormulaC16H13F3N6O2S
Molecular Weight410.38 g/mol
Exact Mass410.08
IUPAC Name2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc2n[nH]nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C16H13F3N6O2S/c1-3-28(26,27)13-5-10-9(22-24-23-10)4-8(13)15-21-11-6-14(16(17,18)19)20-7-12(11)25(15)2/h4-7H,3H2,1-2H3,(H,22,23,24)
InChIKeyXIQWNPYQKKZLEL-UHFFFAOYSA-N
XLogP2.72
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 121405229) is 2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc2n[nH]nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is XIQWNPYQKKZLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O2S/c1-3-28(26,27)13-5-10-9(22-24-23-10)4-8(13)15-21-11-6-14(16(17,18)19)20-7-12(11)25(15)2/h4-7H,3H2,1-2H3,(H,22,23,24).
What are the key properties of 2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 410.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethylsulfonyl-2H-benzotriazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 121405229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).