2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine

C17H14F3N7O2S2 — CID 130337005

IUPAC2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
SMILESCCS(=O)(=O)c1ccc(-n2cnc(SC)n2)nc1-n1cc2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C17H14F3N7O2S2/c1-3-31(28,29)12-4-5-14(27-9-22-16(25-27)30-2)23-15(12)26-8-10-7-21-13(17(18,19)20)6-11(10)24-26/h4-9H,3H2,1-2H3
InChIKeyUBRNPDBVZUAPOS-UHFFFAOYSA-N
MW469.47 g/mol
LogP2.93
Rot. Bonds5

About 2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine

2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine (PubChem CID 130337005) has the molecular formula C17H14F3N7O2S2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
PubChem CID130337005
Molecular FormulaC17H14F3N7O2S2
Molecular Weight469.47 g/mol
Exact Mass469.06
IUPAC Name2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
SMILESCCS(=O)(=O)c1ccc(-n2cnc(SC)n2)nc1-n1cc2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C17H14F3N7O2S2/c1-3-31(28,29)12-4-5-14(27-9-22-16(25-27)30-2)23-15(12)26-8-10-7-21-13(17(18,19)20)6-11(10)24-26/h4-9H,3H2,1-2H3
InChIKeyUBRNPDBVZUAPOS-UHFFFAOYSA-N
XLogP2.93
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine (CID 130337005) is 2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine is CCS(=O)(=O)c1ccc(-n2cnc(SC)n2)nc1-n1cc2cnc(C(F)(F)F)cc2n1.
What is the InChIKey of 2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine?
The InChIKey is UBRNPDBVZUAPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7O2S2/c1-3-31(28,29)12-4-5-14(27-9-22-16(25-27)30-2)23-15(12)26-8-10-7-21-13(17(18,19)20)6-11(10)24-26/h4-9H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine?
2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine has a molecular weight of 469.47 g/mol, XLogP of 2.93, 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-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 130337005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).