2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium

C20H24BrN4OS+ — CID 2476842

About 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium

2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium (PubChem CID 2476842) has the molecular formula C20H24BrN4OS+ and a molecular weight of 448.41 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium
• PubChem CID: 2476842
• Molecular Formula: C20H24BrN4OS+
• Molecular Weight: 448.41 g/mol
• Exact Mass: 447.08
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium
• SMILES: Cc1cc(C)cc(-n2c(SCC[NH2+]CCO)nnc2-c2ccc(Br)cc2)c1
• InChI: InChI=1S/C20H23BrN4OS/c1-14-11-15(2)13-18(12-14)25-19(16-3-5-17(21)6-4-16)23-24-20(25)27-10-8-22-7-9-26/h3-6,11-13,22,26H,7-10H2,1-2H3/p+1
• InChIKey: RUJYTRPPDCEOML-UHFFFAOYSA-O
• XLogP: 2.96
• TPSA: 67.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.41
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium (CID 2476842) is 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium.

What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium?

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium is Cc1cc(C)cc(-n2c(SCC[NH2+]CCO)nnc2-c2ccc(Br)cc2)c1.

What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium?

The InChIKey is RUJYTRPPDCEOML-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23BrN4OS/c1-14-11-15(2)13-18(12-14)25-19(16-3-5-17(21)6-4-16)23-24-20(25)27-10-8-22-7-9-26/h3-6,11-13,22,26H,7-10H2,1-2H3/p+1.

What are the key properties of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium?

2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium has a molecular weight of 448.41 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 2476842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).