3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide

C25H27N5OS2 — CID 46668027

About 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 46668027) has the molecular formula C25H27N5OS2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 46668027
• Molecular Formula: C25H27N5OS2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.17
• IUPAC Name: 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: CCCc1ccc(-c2nc(NC(=O)CCn3c(-c4ccc(C)cc4)n[nH]c3=S)sc2C)cc1
• InChI: InChI=1S/C25H27N5OS2/c1-4-5-18-8-12-19(13-9-18)22-17(3)33-24(27-22)26-21(31)14-15-30-23(28-29-25(30)32)20-10-6-16(2)7-11-20/h6-13H,4-5,14-15H2,1-3H3,(H,29,32)(H,26,27,31)
• InChIKey: CMWLEEKZGVPRQS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	6.33
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-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide (CID 46668027) is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide.

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

The canonical SMILES for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide is CCCc1ccc(-c2nc(NC(=O)CCn3c(-c4ccc(C)cc4)n[nH]c3=S)sc2C)cc1.

What is the InChIKey of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is CMWLEEKZGVPRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS2/c1-4-5-18-8-12-19(13-9-18)22-17(3)33-24(27-22)26-21(31)14-15-30-23(28-29-25(30)32)20-10-6-16(2)7-11-20/h6-13H,4-5,14-15H2,1-3H3,(H,29,32)(H,26,27,31).

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

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 477.66 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 46668027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).