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

C25H25N5OS2 — CID 27292622

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

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 27292622) has the molecular formula C25H25N5OS2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
• PubChem CID: 27292622
• Molecular Formula: C25H25N5OS2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.15
• IUPAC Name: 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
• SMILES: O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)Nc1ccc(N2CCCC2)cc1
• InChI: InChI=1S/C25H25N5OS2/c31-23(26-20-10-12-21(13-11-20)29-14-4-5-15-29)18-33-25-28-27-24(22-9-6-16-32-22)30(25)17-19-7-2-1-3-8-19/h1-3,6-13,16H,4-5,14-15,17-18H2,(H,26,31)
• InChIKey: DSWAQTBSKFDTJO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 27292622) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)Nc1ccc(N2CCCC2)cc1.

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

The InChIKey is DSWAQTBSKFDTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS2/c31-23(26-20-10-12-21(13-11-20)29-14-4-5-15-29)18-33-25-28-27-24(22-9-6-16-32-22)30(25)17-19-7-2-1-3-8-19/h1-3,6-13,16H,4-5,14-15,17-18H2,(H,26,31).

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

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 475.64 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 27292622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).