N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H19BrCl2N4O2S — CID 5184891

About N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5184891) has the molecular formula C20H19BrCl2N4O2S and a molecular weight of 530.28 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 5184891
• Molecular Formula: C20H19BrCl2N4O2S
• Molecular Weight: 530.28 g/mol
• Exact Mass: 527.98
• IUPAC Name: N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(Br)c1
• InChI: InChI=1S/C20H19BrCl2N4O2S/c1-27-18(6-3-9-29-17-8-7-14(22)11-16(17)23)25-26-20(27)30-12-19(28)24-15-5-2-4-13(21)10-15/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,24,28)
• InChIKey: YEEUJAFFBFRCKC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.28
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5184891) is N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(Br)c1.

What is the InChIKey of N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is YEEUJAFFBFRCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrCl2N4O2S/c1-27-18(6-3-9-29-17-8-7-14(22)11-16(17)23)25-26-20(27)30-12-19(28)24-15-5-2-4-13(21)10-15/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,24,28).

What are the key properties of N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 530.28 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5184891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).