3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one

C21H13F3N4OS — CID 166056968

IUPAC3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
SMILESCc1c(-c2nc3ccc(-c4ccc(C(F)(F)F)s4)cn3n2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H13F3N4OS/c1-11-18(25-14-5-3-2-4-13(14)19(11)29)20-26-17-9-6-12(10-28(17)27-20)15-7-8-16(30-15)21(22,23)24/h2-10H,1H3,(H,25,29)
InChIKeyVWRRWMDIFOVOAH-UHFFFAOYSA-N
MW426.42 g/mol
LogP5.29
Rot. Bonds2

About 3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one

3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one (PubChem CID 166056968) has the molecular formula C21H13F3N4OS and a molecular weight of 426.42 g/mol. Its IUPAC name is 3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
PubChem CID166056968
Molecular FormulaC21H13F3N4OS
Molecular Weight426.42 g/mol
Exact Mass426.08
IUPAC Name3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
SMILESCc1c(-c2nc3ccc(-c4ccc(C(F)(F)F)s4)cn3n2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H13F3N4OS/c1-11-18(25-14-5-3-2-4-13(14)19(11)29)20-26-17-9-6-12(10-28(17)27-20)15-7-8-16(30-15)21(22,23)24/h2-10H,1H3,(H,25,29)
InChIKeyVWRRWMDIFOVOAH-UHFFFAOYSA-N
XLogP5.29
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one (CID 166056968) is 3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one is Cc1c(-c2nc3ccc(-c4ccc(C(F)(F)F)s4)cn3n2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one?
The InChIKey is VWRRWMDIFOVOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4OS/c1-11-18(25-14-5-3-2-4-13(14)19(11)29)20-26-17-9-6-12(10-28(17)27-20)15-7-8-16(30-15)21(22,23)24/h2-10H,1H3,(H,25,29).
What are the key properties of 3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one?
3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one has a molecular weight of 426.42 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[5-(trifluoromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one is sourced from PubChem (CID 166056968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).