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

C27H32N4OS — CID 16502653

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

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 16502653) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
• PubChem CID: 16502653
• Molecular Formula: C27H32N4OS
• Molecular Weight: 460.65 g/mol
• Exact Mass: 460.23
• IUPAC Name: 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
• SMILES: C=CCn1c(SC(C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1C1CCCCC1
• InChI: InChI=1S/C27H32N4OS/c1-4-17-31-25(22-13-9-6-10-14-22)29-30-27(31)33-24(21-11-7-5-8-12-21)26(32)28-23-18-19(2)15-16-20(23)3/h4-5,7-8,11-12,15-16,18,22,24H,1,6,9-10,13-14,17H2,2-3H3,(H,28,32)
• InChIKey: USNSZOWVBMSCKB-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.65
LogP ≤ 5	6.60
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-dimethylphenyl)-2-phenylacetamide?

The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 16502653) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

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

The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is C=CCn1c(SC(C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1C1CCCCC1.

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

The InChIKey is USNSZOWVBMSCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4OS/c1-4-17-31-25(22-13-9-6-10-14-22)29-30-27(31)33-24(21-11-7-5-8-12-21)26(32)28-23-18-19(2)15-16-20(23)3/h4-5,7-8,11-12,15-16,18,22,24H,1,6,9-10,13-14,17H2,2-3H3,(H,28,32).

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

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 460.65 g/mol, XLogP of 6.60, 8 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-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 16502653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).