2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine

C22H25N5OS — CID 19732600

About 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine

2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (PubChem CID 19732600) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
• PubChem CID: 19732600
• Molecular Formula: C22H25N5OS
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.18
• IUPAC Name: 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
• SMILES: CCCCOc1ccc(-c2nnc(SCc3cn4ccccc4n3)n2CC)cc1
• InChI: InChI=1S/C22H25N5OS/c1-3-5-14-28-19-11-9-17(10-12-19)21-24-25-22(27(21)4-2)29-16-18-15-26-13-7-6-8-20(26)23-18/h6-13,15H,3-5,14,16H2,1-2H3
• InChIKey: OJCULJHPVFBTPM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 57.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?

The IUPAC name of 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (CID 19732600) is 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.

What is the SMILES notation for 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?

The canonical SMILES for 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is CCCCOc1ccc(-c2nnc(SCc3cn4ccccc4n3)n2CC)cc1.

What is the InChIKey of 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?

The InChIKey is OJCULJHPVFBTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-3-5-14-28-19-11-9-17(10-12-19)21-24-25-22(27(21)4-2)29-16-18-15-26-13-7-6-8-20(26)23-18/h6-13,15H,3-5,14,16H2,1-2H3.

What are the key properties of 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?

2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine has a molecular weight of 407.54 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 19732600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).