3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide

C22H23N7O3S — CID 55849926

About 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 55849926) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide
• PubChem CID: 55849926
• Molecular Formula: C22H23N7O3S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.16
• IUPAC Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2n[nH]c(-c3ccccc3OC)n2)cc1
• InChI: InChI=1S/C22H23N7O3S/c1-3-32-15-10-8-14(9-11-15)20-26-28-22(33)29(20)13-12-18(30)23-21-24-19(25-27-21)16-6-4-5-7-17(16)31-2/h4-11H,3,12-13H2,1-2H3,(H,28,33)(H2,23,24,25,27,30)
• InChIKey: UEGFWKPKNKUPRF-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 122.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide?

The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 55849926) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide.

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

The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2n[nH]c(-c3ccccc3OC)n2)cc1.

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

The InChIKey is UEGFWKPKNKUPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-3-32-15-10-8-14(9-11-15)20-26-28-22(33)29(20)13-12-18(30)23-21-24-19(25-27-21)16-6-4-5-7-17(16)31-2/h4-11H,3,12-13H2,1-2H3,(H,28,33)(H2,23,24,25,27,30).

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

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 465.54 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 55849926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).