2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide

C15H16BrClN6OS2 — CID 5253520

About 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide

2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide (PubChem CID 5253520) has the molecular formula C15H16BrClN6OS2 and a molecular weight of 475.83 g/mol. Its IUPAC name is 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
• PubChem CID: 5253520
• Molecular Formula: C15H16BrClN6OS2
• Molecular Weight: 475.83 g/mol
• Exact Mass: 473.97
• IUPAC Name: 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
• SMILES: Cn1c(SCC(=O)NCCCn2cc(Cl)cn2)nnc1-c1cc(Br)cs1
• InChI: InChI=1S/C15H16BrClN6OS2/c1-22-14(12-5-10(16)8-25-12)20-21-15(22)26-9-13(24)18-3-2-4-23-7-11(17)6-19-23/h5-8H,2-4,9H2,1H3,(H,18,24)
• InChIKey: VSNDCRWAXIGVHL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.83
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?

The IUPAC name of 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide (CID 5253520) is 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?

The canonical SMILES for 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide is Cn1c(SCC(=O)NCCCn2cc(Cl)cn2)nnc1-c1cc(Br)cs1.

What is the InChIKey of 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?

The InChIKey is VSNDCRWAXIGVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN6OS2/c1-22-14(12-5-10(16)8-25-12)20-21-15(22)26-9-13(24)18-3-2-4-23-7-11(17)6-19-23/h5-8H,2-4,9H2,1H3,(H,18,24).

What are the key properties of 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?

2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide has a molecular weight of 475.83 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 5253520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).