N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H34N4OS — CID 4035499

About N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4035499) has the molecular formula C27H34N4OS and a molecular weight of 462.66 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4035499
• Molecular Formula: C27H34N4OS
• Molecular Weight: 462.66 g/mol
• Exact Mass: 462.25
• IUPAC Name: N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C(C)CC)cc2)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H34N4OS/c1-7-17-31-25(21-9-13-22(14-10-21)27(4,5)6)29-30-26(31)33-18-24(32)28-23-15-11-20(12-16-23)19(3)8-2/h7,9-16,19H,1,8,17-18H2,2-6H3,(H,28,32)
• InChIKey: ISHLBTWOOHIKSD-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.66
LogP ≤ 5	6.67
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 N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4035499) is N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C(C)CC)cc2)nnc1-c1ccc(C(C)(C)C)cc1.

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

The InChIKey is ISHLBTWOOHIKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4OS/c1-7-17-31-25(21-9-13-22(14-10-21)27(4,5)6)29-30-26(31)33-18-24(32)28-23-15-11-20(12-16-23)19(3)8-2/h7,9-16,19H,1,8,17-18H2,2-6H3,(H,28,32).

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

N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.66 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4035499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).