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

C24H28N4O2S — CID 5162841

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

N-(2-tert-butylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5162841) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-tert-butylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 5162841
• Molecular Formula: C24H28N4O2S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.19
• IUPAC Name: N-(2-tert-butylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)(C)C
• InChI: InChI=1S/C24H28N4O2S/c1-5-15-28-21(16-30-18-11-7-6-8-12-18)26-27-23(28)31-17-22(29)25-20-14-10-9-13-19(20)24(2,3)4/h5-14H,1,15-17H2,2-4H3,(H,25,29)
• InChIKey: PZRUPKRDKWWPEI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-tert-butylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5162841) is N-(2-tert-butylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-tert-butylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)(C)C.

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

The InChIKey is PZRUPKRDKWWPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-5-15-28-21(16-30-18-11-7-6-8-12-18)26-27-23(28)31-17-22(29)25-20-14-10-9-13-19(20)24(2,3)4/h5-14H,1,15-17H2,2-4H3,(H,25,29).

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

N-(2-tert-butylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5162841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).