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

C26H34N4O3S — CID 55958566

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

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide (PubChem CID 55958566) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide
• PubChem CID: 55958566
• Molecular Formula: C26H34N4O3S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.24
• IUPAC Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(C)CCc2ccc(OC(C)C)cc2)cc1
• InChI: InChI=1S/C26H34N4O3S/c1-5-32-22-14-10-21(11-15-22)25-28-29-26(34)30(25)17-16-24(31)27-19(4)6-7-20-8-12-23(13-9-20)33-18(2)3/h8-15,18-19H,5-7,16-17H2,1-4H3,(H,27,31)(H,29,34)
• InChIKey: HSSZVHFKBCGBDE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	5.32
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 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide?

The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide (CID 55958566) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide.

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

The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(C)CCc2ccc(OC(C)C)cc2)cc1.

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

The InChIKey is HSSZVHFKBCGBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-5-32-22-14-10-21(11-15-22)25-28-29-26(34)30(25)17-16-24(31)27-19(4)6-7-20-8-12-23(13-9-20)33-18(2)3/h8-15,18-19H,5-7,16-17H2,1-4H3,(H,27,31)(H,29,34).

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

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide has a molecular weight of 482.65 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide is sourced from PubChem (CID 55958566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).