2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine

C17H12F3N5S2 — CID 3814493

IUPAC2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine
SMILESCSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccnc2)n1C
InChIInChI=1S/C17H12F3N5S2/c1-25-15(23-24-16(25)26-2)14-12(9-4-3-5-21-7-9)13-11(27-14)6-10(8-22-13)17(18,19)20/h3-8H,1-2H3
InChIKeyHHBZCFGIIYGFQZ-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.89
Rot. Bonds3

About 2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine

2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine (PubChem CID 3814493) has the molecular formula C17H12F3N5S2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine.

Molecular Properties

Compound Name2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine
PubChem CID3814493
Molecular FormulaC17H12F3N5S2
Molecular Weight407.45 g/mol
Exact Mass407.05
IUPAC Name2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine
SMILESCSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccnc2)n1C
InChIInChI=1S/C17H12F3N5S2/c1-25-15(23-24-16(25)26-2)14-12(9-4-3-5-21-7-9)13-11(27-14)6-10(8-22-13)17(18,19)20/h3-8H,1-2H3
InChIKeyHHBZCFGIIYGFQZ-UHFFFAOYSA-N
XLogP4.89
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine?
The IUPAC name of 2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine (CID 3814493) is 2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine.
What is the SMILES notation for 2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine?
The canonical SMILES for 2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine is CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccnc2)n1C.
What is the InChIKey of 2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine?
The InChIKey is HHBZCFGIIYGFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5S2/c1-25-15(23-24-16(25)26-2)14-12(9-4-3-5-21-7-9)13-11(27-14)6-10(8-22-13)17(18,19)20/h3-8H,1-2H3.
What are the key properties of 2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine?
2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine has a molecular weight of 407.45 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridine is sourced from PubChem (CID 3814493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).