N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H32N4O2S — CID 19639684

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

N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19639684) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19639684
• Molecular Formula: C26H32N4O2S
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.22
• IUPAC Name: N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccccc2)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C26H32N4O2S/c1-6-16-30-24(19(2)32-22-14-12-21(13-15-22)26(3,4)5)28-29-25(30)33-18-23(31)27-17-20-10-8-7-9-11-20/h6-15,19H,1,16-18H2,2-5H3,(H,27,31)
• InChIKey: VSPPPXBEONMMAG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	5.31
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-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19639684) is N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccccc2)nnc1C(C)Oc1ccc(C(C)(C)C)cc1.

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

The InChIKey is VSPPPXBEONMMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-6-16-30-24(19(2)32-22-14-12-21(13-15-22)26(3,4)5)28-29-25(30)33-18-23(31)27-17-20-10-8-7-9-11-20/h6-15,19H,1,16-18H2,2-5H3,(H,27,31).

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

N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 464.64 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19639684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).