N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H28N4O2S — CID 7813692

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7813692) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 7813692
• Molecular Formula: C22H28N4O2S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.19
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCCC2=CCCCC2)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C22H28N4O2S/c1-3-15-26-21(18-9-11-19(28-2)12-10-18)24-25-22(26)29-16-20(27)23-14-13-17-7-5-4-6-8-17/h3,7,9-12H,1,4-6,8,13-16H2,2H3,(H,23,27)
• InChIKey: JVROEYFQHRBJRB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7813692) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NCCC2=CCCCC2)nnc1-c1ccc(OC)cc1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is JVROEYFQHRBJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-15-26-21(18-9-11-19(28-2)12-10-18)24-25-22(26)29-16-20(27)23-14-13-17-7-5-4-6-8-17/h3,7,9-12H,1,4-6,8,13-16H2,2H3,(H,23,27).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7813692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).