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

C22H19ClN4OS2 — CID 2029718

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

2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 2029718) has the molecular formula C22H19ClN4OS2 and a molecular weight of 455.01 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 2029718
• Molecular Formula: C22H19ClN4OS2
• Molecular Weight: 455.01 g/mol
• Exact Mass: 454.07
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C22H19ClN4OS2/c1-15-4-2-5-17(12-15)24-21(28)14-30-22-26-25-20(13-19-6-3-11-29-19)27(22)18-9-7-16(23)8-10-18/h2-12H,13-14H2,1H3,(H,24,28)
• InChIKey: WTIGWLWGWYDFPT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.01
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 2029718) is 2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)c1.

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

The InChIKey is WTIGWLWGWYDFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS2/c1-15-4-2-5-17(12-15)24-21(28)14-30-22-26-25-20(13-19-6-3-11-29-19)27(22)18-9-7-16(23)8-10-18/h2-12H,13-14H2,1H3,(H,24,28).

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

2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 455.01 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 2029718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).