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

C24H27BrN4O3S — CID 126366909

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

N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126366909) has the molecular formula C24H27BrN4O3S and a molecular weight of 531.48 g/mol. Its IUPAC name is N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2-methoxyphenoxy)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-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126366909
• Molecular Formula: C24H27BrN4O3S
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.10
• IUPAC Name: N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Br)cc1C(C)C
• InChI: InChI=1S/C24H27BrN4O3S/c1-5-12-29-22(14-32-21-9-7-6-8-20(21)31-4)27-28-24(29)33-15-23(30)26-19-11-10-17(25)13-18(19)16(2)3/h5-11,13,16H,1,12,14-15H2,2-4H3,(H,26,30)
• InChIKey: RNGZDSHTBQCAKH-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyphenoxy)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-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126366909) is N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2-methoxyphenoxy)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-methoxyphenoxy)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-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Br)cc1C(C)C.

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

The InChIKey is RNGZDSHTBQCAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O3S/c1-5-12-29-22(14-32-21-9-7-6-8-20(21)31-4)27-28-24(29)33-15-23(30)26-19-11-10-17(25)13-18(19)16(2)3/h5-11,13,16H,1,12,14-15H2,2-4H3,(H,26,30).

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

N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 531.48 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126366909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).