N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H27N5O2S — CID 112782120

About N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112782120) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 112782120
• Molecular Formula: C21H27N5O2S
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.19
• IUPAC Name: N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1-c1cccc(C)c1
• InChI: InChI=1S/C21H27N5O2S/c1-3-12-26-19(16-9-7-8-15(2)13-16)24-25-21(26)29-14-18(27)23-20(28)22-17-10-5-4-6-11-17/h3,7-9,13,17H,1,4-6,10-12,14H2,2H3,(H2,22,23,27,28)
• InChIKey: QRRRQLSPTYXIJZ-UHFFFAOYSA-N
• XLogP: 3.69
• 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	3.69
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-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112782120) is N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1-c1cccc(C)c1.

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

The InChIKey is QRRRQLSPTYXIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-3-12-26-19(16-9-7-8-15(2)13-16)24-25-21(26)29-14-18(27)23-20(28)22-17-10-5-4-6-11-17/h3,7-9,13,17H,1,4-6,10-12,14H2,2H3,(H2,22,23,27,28).

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

N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112782120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).