2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

C28H36N4OS — CID 3572999

About 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 3572999) has the molecular formula C28H36N4OS and a molecular weight of 476.69 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
• PubChem CID: 3572999
• Molecular Formula: C28H36N4OS
• Molecular Weight: 476.69 g/mol
• Exact Mass: 476.26
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
• SMILES: Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCCC2)c1
• InChI: InChI=1S/C28H36N4OS/c1-19-15-20(2)17-23(16-19)29-25(33)18-34-27-31-30-26(32(27)24-9-7-6-8-10-24)21-11-13-22(14-12-21)28(3,4)5/h11-17,24H,6-10,18H2,1-5H3,(H,29,33)
• InChIKey: IEPKMJKAOZRKDF-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.69
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 3572999) is 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCCC2)c1.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?

The InChIKey is IEPKMJKAOZRKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4OS/c1-19-15-20(2)17-23(16-19)29-25(33)18-34-27-31-30-26(32(27)24-9-7-6-8-10-24)21-11-13-22(14-12-21)28(3,4)5/h11-17,24H,6-10,18H2,1-5H3,(H,29,33).

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

2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 476.69 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 3572999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).