4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C30H32ClN5O4S — CID 44910898

About 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44910898) has the molecular formula C30H32ClN5O4S and a molecular weight of 594.14 g/mol. Its IUPAC name is 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 44910898
• Molecular Formula: C30H32ClN5O4S
• Molecular Weight: 594.14 g/mol
• Exact Mass: 593.19
• IUPAC Name: 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCCCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(OCC)cc3)n2-c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C30H32ClN5O4S/c1-3-5-17-40-26-13-9-21(10-14-26)29(38)32-19-27-34-35-30(36(27)24-8-6-7-22(31)18-24)41-20-28(37)33-23-11-15-25(16-12-23)39-4-2/h6-16,18H,3-5,17,19-20H2,1-2H3,(H,32,38)(H,33,37)
• InChIKey: VUVYBCOIYYENBW-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.14
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
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 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 44910898) is 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCCCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(OCC)cc3)n2-c2cccc(Cl)c2)cc1.

What is the InChIKey of 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is VUVYBCOIYYENBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4S/c1-3-5-17-40-26-13-9-21(10-14-26)29(38)32-19-27-34-35-30(36(27)24-8-6-7-22(31)18-24)41-20-28(37)33-23-11-15-25(16-12-23)39-4-2/h6-16,18H,3-5,17,19-20H2,1-2H3,(H,32,38)(H,33,37).

What are the key properties of 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 594.14 g/mol, XLogP of 6.16, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44910898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).