2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

C18H19N5O2S — CID 24538455

About 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 24538455) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 24538455
• Molecular Formula: C18H19N5O2S
• Molecular Weight: 369.45 g/mol
• Exact Mass: 369.13
• IUPAC Name: 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C18H19N5O2S/c1-2-25-15-7-5-14(6-8-15)17-21-22-18(26)23(17)12-16(24)20-11-13-4-3-9-19-10-13/h3-10H,2,11-12H2,1H3,(H,20,24)(H,22,26)
• InChIKey: QWWDJLJQHJIJKO-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.45
LogP ≤ 5	2.72
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-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 24538455) is 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

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

The canonical SMILES for 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2cccnc2)cc1.

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

The InChIKey is QWWDJLJQHJIJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-2-25-15-7-5-14(6-8-15)17-21-22-18(26)23(17)12-16(24)20-11-13-4-3-9-19-10-13/h3-10H,2,11-12H2,1H3,(H,20,24)(H,22,26).

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

2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 369.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 24538455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).