N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H27N5O2S — CID 7814687

About N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7814687) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 7814687
• Molecular Formula: C21H27N5O2S
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.19
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccccc1-c1nnc(SCC(=O)NC(=O)NCCC2=CCCCC2)n1C
• InChI: InChI=1S/C21H27N5O2S/c1-15-8-6-7-11-17(15)19-24-25-21(26(19)2)29-14-18(27)23-20(28)22-13-12-16-9-4-3-5-10-16/h6-9,11H,3-5,10,12-14H2,1-2H3,(H2,22,23,27,28)
• InChIKey: OAJIPFDWXRJZAM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
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)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7814687) is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-c1nnc(SCC(=O)NC(=O)NCCC2=CCCCC2)n1C.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is OAJIPFDWXRJZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-15-8-6-7-11-17(15)19-24-25-21(26(19)2)29-14-18(27)23-20(28)22-13-12-16-9-4-3-5-10-16/h6-9,11H,3-5,10,12-14H2,1-2H3,(H2,22,23,27,28).

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

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7814687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).