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

C23H21ClN4OS2 — CID 112777022

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

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide (PubChem CID 112777022) has the molecular formula C23H21ClN4OS2 and a molecular weight of 469.04 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
• PubChem CID: 112777022
• Molecular Formula: C23H21ClN4OS2
• Molecular Weight: 469.04 g/mol
• Exact Mass: 468.08
• IUPAC Name: 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
• SMILES: CC(NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1cccs1
• InChI: InChI=1S/C23H21ClN4OS2/c1-16(20-8-5-13-30-20)25-22(29)15-31-23-27-26-21(14-17-6-3-2-4-7-17)28(23)19-11-9-18(24)10-12-19/h2-13,16H,14-15H2,1H3,(H,25,29)
• InChIKey: VMXRRKWOHBBGJC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.04
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide (CID 112777022) is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide.

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

The canonical SMILES for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide is CC(NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1cccs1.

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

The InChIKey is VMXRRKWOHBBGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS2/c1-16(20-8-5-13-30-20)25-22(29)15-31-23-27-26-21(14-17-6-3-2-4-7-17)28(23)19-11-9-18(24)10-12-19/h2-13,16H,14-15H2,1H3,(H,25,29).

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

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide has a molecular weight of 469.04 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 112777022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).