2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C23H31N5O3S2 — CID 24587370

About 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 24587370) has the molecular formula C23H31N5O3S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

• Compound Name: 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
• PubChem CID: 24587370
• Molecular Formula: C23H31N5O3S2
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.19
• IUPAC Name: 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
• SMILES: CCOc1ccc(C2CCCN2Cn2nc3ccc(S(=O)(=O)N(CC)CC)cn3c2=S)cc1
• InChI: InChI=1S/C23H31N5O3S2/c1-4-26(5-2)33(29,30)20-13-14-22-24-28(23(32)27(22)16-20)17-25-15-7-8-21(25)18-9-11-19(12-10-18)31-6-3/h9-14,16,21H,4-8,15,17H2,1-3H3
• InChIKey: HFGSHCMAVDVKPB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 72.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?

The IUPAC name of 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 24587370) is 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?

The canonical SMILES for 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCOc1ccc(C2CCCN2Cn2nc3ccc(S(=O)(=O)N(CC)CC)cn3c2=S)cc1.

What is the InChIKey of 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?

The InChIKey is HFGSHCMAVDVKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S2/c1-4-26(5-2)33(29,30)20-13-14-22-24-28(23(32)27(22)16-20)17-25-15-7-8-21(25)18-9-11-19(12-10-18)31-6-3/h9-14,16,21H,4-8,15,17H2,1-3H3.

What are the key properties of 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?

2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 489.67 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 24587370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).