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

C23H29N5O2S — CID 24640166

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

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 24640166) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 24640166
• Molecular Formula: C23H29N5O2S
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.20
• IUPAC Name: N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: CCc1ccc(C(CNC(=O)Cn2c(-c3ccc(OC)cc3)n[nH]c2=S)N(C)C)cc1
• InChI: InChI=1S/C23H29N5O2S/c1-5-16-6-8-17(9-7-16)20(27(2)3)14-24-21(29)15-28-22(25-26-23(28)31)18-10-12-19(30-4)13-11-18/h6-13,20H,5,14-15H2,1-4H3,(H,24,29)(H,26,31)
• InChIKey: HKNJZRXQZGLLPY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	3.60
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 N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 24640166) is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

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

The canonical SMILES for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is CCc1ccc(C(CNC(=O)Cn2c(-c3ccc(OC)cc3)n[nH]c2=S)N(C)C)cc1.

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

The InChIKey is HKNJZRXQZGLLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-5-16-6-8-17(9-7-16)20(27(2)3)14-24-21(29)15-28-22(25-26-23(28)31)18-10-12-19(30-4)13-11-18/h6-13,20H,5,14-15H2,1-4H3,(H,24,29)(H,26,31).

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

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 439.59 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 24640166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).