2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide

C21H16BrN5OS2 — CID 1417493

About 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide (PubChem CID 1417493) has the molecular formula C21H16BrN5OS2 and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
• PubChem CID: 1417493
• Molecular Formula: C21H16BrN5OS2
• Molecular Weight: 498.43 g/mol
• Exact Mass: 497.00
• IUPAC Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)NN=Cc1cccs1
• InChI: InChI=1S/C21H16BrN5OS2/c22-16-8-10-17(11-9-16)27-20(15-5-2-1-3-6-15)25-26-21(27)30-14-19(28)24-23-13-18-7-4-12-29-18/h1-13H,14H2,(H,24,28)
• InChIKey: AUIDUKIATZTRTG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.43
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide (CID 1417493) is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide.

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

The canonical SMILES for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)NN=Cc1cccs1.

What is the InChIKey of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide?

The InChIKey is AUIDUKIATZTRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5OS2/c22-16-8-10-17(11-9-16)27-20(15-5-2-1-3-6-15)25-26-21(27)30-14-19(28)24-23-13-18-7-4-12-29-18/h1-13H,14H2,(H,24,28).

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

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide has a molecular weight of 498.43 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide is sourced from PubChem (CID 1417493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).