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

C21H24N4OS — CID 35019129

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

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 35019129) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
• PubChem CID: 35019129
• Molecular Formula: C21H24N4OS
• Molecular Weight: 380.52 g/mol
• Exact Mass: 380.17
• IUPAC Name: 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C21H24N4OS/c1-14(2)16-8-10-18(11-9-16)22-19(26)12-13-25-20(23-24-21(25)27)17-6-4-15(3)5-7-17/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,24,27)
• InChIKey: MRUCVCFXYPQYAH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.52
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(4-propan-2-ylphenyl)propanamide?

The IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide (CID 35019129) is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide.

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

The canonical SMILES for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(C(C)C)cc2)cc1.

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

The InChIKey is MRUCVCFXYPQYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-14(2)16-8-10-18(11-9-16)22-19(26)12-13-25-20(23-24-21(25)27)17-6-4-15(3)5-7-17/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,24,27).

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

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 380.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 35019129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).