N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide

C20H19Cl2N5O3S — CID 24544873

About N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide (PubChem CID 24544873) has the molecular formula C20H19Cl2N5O3S and a molecular weight of 480.38 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide
• PubChem CID: 24544873
• Molecular Formula: C20H19Cl2N5O3S
• Molecular Weight: 480.38 g/mol
• Exact Mass: 479.06
• IUPAC Name: N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C20H19Cl2N5O3S/c1-26(10-17(28)23-13-5-8-15(21)16(22)9-13)18(29)11-27-19(24-25-20(27)31)12-3-6-14(30-2)7-4-12/h3-9H,10-11H2,1-2H3,(H,23,28)(H,25,31)
• InChIKey: FJHGVIOTMSGJJC-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.38
LogP ≤ 5	4.02
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-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide?

The IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide (CID 24544873) is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide.

What is the SMILES notation for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide?

The canonical SMILES for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide?

The InChIKey is FJHGVIOTMSGJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3S/c1-26(10-17(28)23-13-5-8-15(21)16(22)9-13)18(29)11-27-19(24-25-20(27)31)12-3-6-14(30-2)7-4-12/h3-9H,10-11H2,1-2H3,(H,23,28)(H,25,31).

What are the key properties of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide?

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide has a molecular weight of 480.38 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 24544873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).