2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

C17H27N5O2S — CID 2603013

About 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 2603013) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
• PubChem CID: 2603013
• Molecular Formula: C17H27N5O2S
• Molecular Weight: 365.50 g/mol
• Exact Mass: 365.19
• IUPAC Name: 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
• SMILES: C=CCn1c(SCC(=O)NC(=O)NC(C)C)nnc1C1CCCCC1
• InChI: InChI=1S/C17H27N5O2S/c1-4-10-22-15(13-8-6-5-7-9-13)20-21-17(22)25-11-14(23)19-16(24)18-12(2)3/h4,12-13H,1,5-11H2,2-3H3,(H2,18,19,23,24)
• InChIKey: NASFSYJJMOLRCR-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.50
LogP ≤ 5	2.84
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 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?

The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (CID 2603013) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.

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

The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is C=CCn1c(SCC(=O)NC(=O)NC(C)C)nnc1C1CCCCC1.

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

The InChIKey is NASFSYJJMOLRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-4-10-22-15(13-8-6-5-7-9-13)20-21-17(22)25-11-14(23)19-16(24)18-12(2)3/h4,12-13H,1,5-11H2,2-3H3,(H2,18,19,23,24).

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

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 365.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 2603013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).