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

C21H19N5OS2 — CID 56549043

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

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide (PubChem CID 56549043) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
• PubChem CID: 56549043
• Molecular Formula: C21H19N5OS2
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.10
• IUPAC Name: 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(-c3nccs3)c2)cc1
• InChI: InChI=1S/C21H19N5OS2/c1-14-5-7-15(8-6-14)19-24-25-21(28)26(19)11-9-18(27)23-17-4-2-3-16(13-17)20-22-10-12-29-20/h2-8,10,12-13H,9,11H2,1H3,(H,23,27)(H,25,28)
• InChIKey: XYYHGEJILPGOFJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	5.07
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-[3-(1,3-thiazol-2-yl)phenyl]propanamide?

The IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide (CID 56549043) is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide.

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

The canonical SMILES for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(-c3nccs3)c2)cc1.

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

The InChIKey is XYYHGEJILPGOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-14-5-7-15(8-6-14)19-24-25-21(28)26(19)11-9-18(27)23-17-4-2-3-16(13-17)20-22-10-12-29-20/h2-8,10,12-13H,9,11H2,1H3,(H,23,27)(H,25,28).

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

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide has a molecular weight of 421.55 g/mol, XLogP of 5.07, 6 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-[3-(1,3-thiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 56549043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).