2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide

C17H26N6O2S — CID 24563540

About 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide

2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 24563540) has the molecular formula C17H26N6O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide
• PubChem CID: 24563540
• Molecular Formula: C17H26N6O2S
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.18
• IUPAC Name: 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide
• SMILES: CCCNC(=O)CN1CCN(Cn2nc(-c3ccco3)n(C)c2=S)CC1
• InChI: InChI=1S/C17H26N6O2S/c1-3-6-18-15(24)12-21-7-9-22(10-8-21)13-23-17(26)20(2)16(19-23)14-5-4-11-25-14/h4-5,11H,3,6-10,12-13H2,1-2H3,(H,18,24)
• InChIKey: VQKHVQSKGUWACG-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.50
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
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-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide?

The IUPAC name of 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide (CID 24563540) is 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide.

What is the SMILES notation for 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide?

The canonical SMILES for 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCN(Cn2nc(-c3ccco3)n(C)c2=S)CC1.

What is the InChIKey of 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide?

The InChIKey is VQKHVQSKGUWACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2S/c1-3-6-18-15(24)12-21-7-9-22(10-8-21)13-23-17(26)20(2)16(19-23)14-5-4-11-25-14/h4-5,11H,3,6-10,12-13H2,1-2H3,(H,18,24).

What are the key properties of 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide?

2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 378.50 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide is sourced from PubChem (CID 24563540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).