2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide

C23H28ClN5O2S — CID 24646441

About 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 24646441) has the molecular formula C23H28ClN5O2S and a molecular weight of 474.03 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
• PubChem CID: 24646441
• Molecular Formula: C23H28ClN5O2S
• Molecular Weight: 474.03 g/mol
• Exact Mass: 473.17
• IUPAC Name: 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
• SMILES: CCN(CC)C(CNC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)c1cccc(OC)c1
• InChI: InChI=1S/C23H28ClN5O2S/c1-4-28(5-2)20(17-7-6-8-19(13-17)31-3)14-25-21(30)15-29-22(26-27-23(29)32)16-9-11-18(24)12-10-16/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,30)(H,27,32)
• InChIKey: VKCVSYCCYADUML-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.03
LogP ≤ 5	4.47
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-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide (CID 24646441) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide is CCN(CC)C(CNC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)c1cccc(OC)c1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide?

The InChIKey is VKCVSYCCYADUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2S/c1-4-28(5-2)20(17-7-6-8-19(13-17)31-3)14-25-21(30)15-29-22(26-27-23(29)32)16-9-11-18(24)12-10-16/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,30)(H,27,32).

What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide?

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 474.03 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 24646441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).