N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H29BrN4O2S — CID 124540979

About N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 124540979) has the molecular formula C25H29BrN4O2S and a molecular weight of 529.50 g/mol. Its IUPAC name is N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 124540979
• Molecular Formula: C25H29BrN4O2S
• Molecular Weight: 529.50 g/mol
• Exact Mass: 528.12
• IUPAC Name: N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Br)cc1C(C)C
• InChI: InChI=1S/C25H29BrN4O2S/c1-6-12-30-23(14-32-22-9-7-8-17(4)18(22)5)28-29-25(30)33-15-24(31)27-21-11-10-19(26)13-20(21)16(2)3/h6-11,13,16H,1,12,14-15H2,2-5H3,(H,27,31)
• InChIKey: NZMZMOFNHLFOJZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	6.28
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-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 124540979) is N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Br)cc1C(C)C.

What is the InChIKey of N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

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

What are the key properties of N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 529.50 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 124540979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).