N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H25BrN4O2S — CID 21378424

About N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21378424) has the molecular formula C23H25BrN4O2S and a molecular weight of 501.45 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21378424
• Molecular Formula: C23H25BrN4O2S
• Molecular Weight: 501.45 g/mol
• Exact Mass: 500.09
• IUPAC Name: N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Br)c(C)c1
• InChI: InChI=1S/C23H25BrN4O2S/c1-5-11-28-20(13-30-22-15(2)7-6-8-16(22)3)26-27-23(28)31-14-21(29)25-18-9-10-19(24)17(4)12-18/h5-10,12H,1,11,13-14H2,2-4H3,(H,25,29)
• InChIKey: KRSFPHJBJOHBHI-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	5.46
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-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21378424) is N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(Br)c(C)c1.

What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is KRSFPHJBJOHBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O2S/c1-5-11-28-20(13-30-22-15(2)7-6-8-16(22)3)26-27-23(28)31-14-21(29)25-18-9-10-19(24)17(4)12-18/h5-10,12H,1,11,13-14H2,2-4H3,(H,25,29).

What are the key properties of N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 501.45 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21378424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).