2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide

C19H19ClN4OS2 — CID 8522209

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 8522209) has the molecular formula C19H19ClN4OS2 and a molecular weight of 418.98 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 8522209
• Molecular Formula: C19H19ClN4OS2
• Molecular Weight: 418.98 g/mol
• Exact Mass: 418.07
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
• SMILES: C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C
• InChI: InChI=1S/C19H19ClN4OS2/c1-3-10-24(12-16-5-4-11-26-16)17(25)13-27-19-22-21-18(23(19)2)14-6-8-15(20)9-7-14/h3-9,11H,1,10,12-13H2,2H3
• InChIKey: ROUAMADJBWJELO-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.98
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide (CID 8522209) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide is C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is ROUAMADJBWJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS2/c1-3-10-24(12-16-5-4-11-26-16)17(25)13-27-19-22-21-18(23(19)2)14-6-8-15(20)9-7-14/h3-9,11H,1,10,12-13H2,2H3.

What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 418.98 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 8522209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).