2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide

About 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide (PubChem CID 24523396) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide.

Molecular Properties

Compound Name	2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide
PubChem CID	24523396
Molecular Formula	C21H18F3N5O3S
Molecular Weight	477.47 g/mol
Exact Mass	477.11
IUPAC Name	2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide
SMILES	CSCCC(C(=O)NCc1nnc2ccc(C(F)(F)F)cn12)N1C(=O)c2ccccc2C1=O
InChI	InChI=1S/C21H18F3N5O3S/c1-33-9-8-15(29-19(31)13-4-2-3-5-14(13)20(29)32)18(30)25-10-17-27-26-16-7-6-12(11-28(16)17)21(22,23)24/h2-7,11,15H,8-10H2,1H3,(H,25,30)
InChIKey	HTPNHKVUPIKENS-UHFFFAOYSA-N
XLogP	2.78
TPSA	96.67 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide (CID 24523396) is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide is CSCCC(C(=O)NCc1nnc2ccc(C(F)(F)F)cn12)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?

The InChIKey is HTPNHKVUPIKENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c1-33-9-8-15(29-19(31)13-4-2-3-5-14(13)20(29)32)18(30)25-10-17-27-26-16-7-6-12(11-28(16)17)21(22,23)24/h2-7,11,15H,8-10H2,1H3,(H,25,30).

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide has a molecular weight of 477.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide is sourced from PubChem (CID 24523396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).