2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide

C20H28N6O2S — CID 18278665

About 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 18278665) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 18278665
• Molecular Formula: C20H28N6O2S
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.20
• IUPAC Name: 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc1
• InChI: InChI=1S/C20H28N6O2S/c1-14(2)21-17(27)12-24-8-10-25(11-9-24)18(28)13-26-19(22-23-20(26)29)16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,21,27)(H,23,29)
• InChIKey: UCPULTNOVKBBIC-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 86.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 18278665) is 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc1.

What is the InChIKey of 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The InChIKey is UCPULTNOVKBBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-14(2)21-17(27)12-24-8-10-25(11-9-24)18(28)13-26-19(22-23-20(26)29)16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,21,27)(H,23,29).

What are the key properties of 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?

2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 416.55 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 18278665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).