2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide

C20H24Cl2N4OS — CID 16502715

About 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide (PubChem CID 16502715) has the molecular formula C20H24Cl2N4OS and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
• PubChem CID: 16502715
• Molecular Formula: C20H24Cl2N4OS
• Molecular Weight: 439.41 g/mol
• Exact Mass: 438.10
• IUPAC Name: 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2cc(Cl)ccc2Cl)nnc1C1CCCCC1
• InChI: InChI=1S/C20H24Cl2N4OS/c1-3-11-26-18(14-7-5-4-6-8-14)24-25-20(26)28-13(2)19(27)23-17-12-15(21)9-10-16(17)22/h3,9-10,12-14H,1,4-8,11H2,2H3,(H,23,27)
• InChIKey: GSFKITAPYWOASC-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.41
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2,5-dichlorophenyl)propanamide?

The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide (CID 16502715) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide.

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

The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide is C=CCn1c(SC(C)C(=O)Nc2cc(Cl)ccc2Cl)nnc1C1CCCCC1.

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

The InChIKey is GSFKITAPYWOASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4OS/c1-3-11-26-18(14-7-5-4-6-8-14)24-25-20(26)28-13(2)19(27)23-17-12-15(21)9-10-16(17)22/h3,9-10,12-14H,1,4-8,11H2,2H3,(H,23,27).

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

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide has a molecular weight of 439.41 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2,5-dichlorophenyl)propanamide is sourced from PubChem (CID 16502715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).