N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide

C29H36N4O3S — CID 4166658

About N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 4166658) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 4166658
• Molecular Formula: C29H36N4O3S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.25
• IUPAC Name: N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CCOc1ccc(-n2c(CCCNC(C)=O)nnc2SCC(=O)c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C29H36N4O3S/c1-3-36-26-17-15-25(16-18-26)33-28(10-7-19-30-21(2)34)31-32-29(33)37-20-27(35)24-13-11-23(12-14-24)22-8-5-4-6-9-22/h11-18,22H,3-10,19-20H2,1-2H3,(H,30,34)
• InChIKey: ZDYGYSRQRRWXIY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
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 N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide (CID 4166658) is N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide.

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

The canonical SMILES for N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide is CCOc1ccc(-n2c(CCCNC(C)=O)nnc2SCC(=O)c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?

The InChIKey is ZDYGYSRQRRWXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-3-36-26-17-15-25(16-18-26)33-28(10-7-19-30-21(2)34)31-32-29(33)37-20-27(35)24-13-11-23(12-14-24)22-8-5-4-6-9-22/h11-18,22H,3-10,19-20H2,1-2H3,(H,30,34).

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

N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 520.70 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 4166658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).