2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

C24H26BrClN4O2S — CID 19213468

About 2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 19213468) has the molecular formula C24H26BrClN4O2S and a molecular weight of 549.92 g/mol. Its IUPAC name is 2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
• PubChem CID: 19213468
• Molecular Formula: C24H26BrClN4O2S
• Molecular Weight: 549.92 g/mol
• Exact Mass: 548.06
• IUPAC Name: 2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
• SMILES: C=CCn1c(CCCOc2ccc(Br)cc2C)nnc1SCC(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C24H26BrClN4O2S/c1-4-12-30-22(9-6-13-32-21-11-10-18(25)14-16(21)2)28-29-24(30)33-15-23(31)27-20-8-5-7-19(26)17(20)3/h4-5,7-8,10-11,14H,1,6,9,12-13,15H2,2-3H3,(H,27,31)
• InChIKey: OGOHTMJNZKUMQA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.92
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (CID 19213468) is 2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is C=CCn1c(CCCOc2ccc(Br)cc2C)nnc1SCC(=O)Nc1cccc(Cl)c1C.

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

The InChIKey is OGOHTMJNZKUMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN4O2S/c1-4-12-30-22(9-6-13-32-21-11-10-18(25)14-16(21)2)28-29-24(30)33-15-23(31)27-20-8-5-7-19(26)17(20)3/h4-5,7-8,10-11,14H,1,6,9,12-13,15H2,2-3H3,(H,27,31).

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

2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 549.92 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 19213468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).