2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

C23H32N4OS — CID 55319632

About 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 55319632) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
• PubChem CID: 55319632
• Molecular Formula: C23H32N4OS
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.23
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
• SMILES: C=CCn1c(SCC(=O)N2CCCCC2C)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C23H32N4OS/c1-6-14-27-21(18-10-12-19(13-11-18)23(3,4)5)24-25-22(27)29-16-20(28)26-15-8-7-9-17(26)2/h6,10-13,17H,1,7-9,14-16H2,2-5H3
• InChIKey: KTXWPAWCXRXEOC-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
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-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 55319632) is 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is C=CCn1c(SCC(=O)N2CCCCC2C)nnc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?

The InChIKey is KTXWPAWCXRXEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-6-14-27-21(18-10-12-19(13-11-18)23(3,4)5)24-25-22(27)29-16-20(28)26-15-8-7-9-17(26)2/h6,10-13,17H,1,7-9,14-16H2,2-5H3.

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?

2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 412.60 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 55319632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).