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

C25H29BrN4O2S — CID 19639634

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

N-(4-bromophenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19639634) has the molecular formula C25H29BrN4O2S and a molecular weight of 529.50 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19639634
• Molecular Formula: C25H29BrN4O2S
• Molecular Weight: 529.50 g/mol
• Exact Mass: 528.12
• IUPAC Name: N-(4-bromophenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H29BrN4O2S/c1-6-15-30-23(17(2)32-21-13-7-18(8-14-21)25(3,4)5)28-29-24(30)33-16-22(31)27-20-11-9-19(26)10-12-20/h6-14,17H,1,15-16H2,2-5H3,(H,27,31)
• InChIKey: XIVAVODUFLRLSW-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	6.39
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-(4-bromophenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19639634) is N-(4-bromophenyl)-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-(4-bromophenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C(C)Oc1ccc(C(C)(C)C)cc1.

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

The InChIKey is XIVAVODUFLRLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O2S/c1-6-15-30-23(17(2)32-21-13-7-18(8-14-21)25(3,4)5)28-29-24(30)33-16-22(31)27-20-11-9-19(26)10-12-20/h6-14,17H,1,15-16H2,2-5H3,(H,27,31).

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

N-(4-bromophenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 529.50 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19639634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).