2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

C24H29N5OS — CID 31642761

About 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 31642761) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
• PubChem CID: 31642761
• Molecular Formula: C24H29N5OS
• Molecular Weight: 435.60 g/mol
• Exact Mass: 435.21
• IUPAC Name: 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1
• InChI: InChI=1S/C24H29N5OS/c1-18-5-11-21(12-6-18)23-26-27-24(31)29(23)17-22(30)25-15-19-7-9-20(10-8-19)16-28-13-3-2-4-14-28/h5-12H,2-4,13-17H2,1H3,(H,25,30)(H,27,31)
• InChIKey: XSGPAEKUWYANKV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 65.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.60
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (CID 31642761) is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1.

What is the InChIKey of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

The InChIKey is XSGPAEKUWYANKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-18-5-11-21(12-6-18)23-26-27-24(31)29(23)17-22(30)25-15-19-7-9-20(10-8-19)16-28-13-3-2-4-14-28/h5-12H,2-4,13-17H2,1H3,(H,25,30)(H,27,31).

What are the key properties of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 435.60 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 31642761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).