2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide

C19H22Cl2N4OS — CID 16502791

About 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 16502791) has the molecular formula C19H22Cl2N4OS and a molecular weight of 425.39 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
• PubChem CID: 16502791
• Molecular Formula: C19H22Cl2N4OS
• Molecular Weight: 425.39 g/mol
• Exact Mass: 424.09
• IUPAC Name: 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1C1CCCCC1
• InChI: InChI=1S/C19H22Cl2N4OS/c1-2-11-25-18(13-7-4-3-5-8-13)23-24-19(25)27-12-16(26)22-17-14(20)9-6-10-15(17)21/h2,6,9-10,13H,1,3-5,7-8,11-12H2,(H,22,26)
• InChIKey: QJITVAKFPAONAU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.39
LogP ≤ 5	5.55
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-(2,6-dichlorophenyl)acetamide?

The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide (CID 16502791) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide?

The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide is C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1C1CCCCC1.

What is the InChIKey of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide?

The InChIKey is QJITVAKFPAONAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4OS/c1-2-11-25-18(13-7-4-3-5-8-13)23-24-19(25)27-12-16(26)22-17-14(20)9-6-10-15(17)21/h2,6,9-10,13H,1,3-5,7-8,11-12H2,(H,22,26).

What are the key properties of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide?

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 425.39 g/mol, XLogP of 5.55, 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-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 16502791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).