N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C20H21N5OS2 — CID 16574515

About N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 16574515) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• PubChem CID: 16574515
• Molecular Formula: C20H21N5OS2
• Molecular Weight: 411.56 g/mol
• Exact Mass: 411.12
• IUPAC Name: N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• SMILES: O=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCCn1ccc2ccccc21
• InChI: InChI=1S/C20H21N5OS2/c26-18(9-13-25-19(22-23-20(25)27)17-7-3-14-28-17)21-10-4-11-24-12-8-15-5-1-2-6-16(15)24/h1-3,5-8,12,14H,4,9-11,13H2,(H,21,26)(H,23,27)
• InChIKey: BJPWTXUFCGLBSK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 67.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The IUPAC name of N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 16574515) is N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

What is the SMILES notation for N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The canonical SMILES for N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCCn1ccc2ccccc21.

What is the InChIKey of N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The InChIKey is BJPWTXUFCGLBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c26-18(9-13-25-19(22-23-20(25)27)17-7-3-14-28-17)21-10-4-11-24-12-8-15-5-1-2-6-16(15)24/h1-3,5-8,12,14H,4,9-11,13H2,(H,21,26)(H,23,27).

What are the key properties of N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 411.56 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-indol-1-ylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 16574515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).