3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine

C26H22BrN5OS — CID 2119060

About 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine

3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine (PubChem CID 2119060) has the molecular formula C26H22BrN5OS and a molecular weight of 532.47 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine.

Molecular Properties

• Compound Name: 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine
• PubChem CID: 2119060
• Molecular Formula: C26H22BrN5OS
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.07
• IUPAC Name: 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine
• SMILES: Cc1ccc(-c2cc(-c3nnc(SCCOc4cccc(Br)c4)n3N)c3ccccc3n2)cc1
• InChI: InChI=1S/C26H22BrN5OS/c1-17-9-11-18(12-10-17)24-16-22(21-7-2-3-8-23(21)29-24)25-30-31-26(32(25)28)34-14-13-33-20-6-4-5-19(27)15-20/h2-12,15-16H,13-14,28H2,1H3
• InChIKey: VRNLHISSSWNOMT-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 78.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine?

The IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine (CID 2119060) is 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine.

What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine?

The canonical SMILES for 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine is Cc1ccc(-c2cc(-c3nnc(SCCOc4cccc(Br)c4)n3N)c3ccccc3n2)cc1.

What is the InChIKey of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine?

The InChIKey is VRNLHISSSWNOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5OS/c1-17-9-11-18(12-10-17)24-16-22(21-7-2-3-8-23(21)29-24)25-30-31-26(32(25)28)34-14-13-33-20-6-4-5-19(27)15-20/h2-12,15-16H,13-14,28H2,1H3.

What are the key properties of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine?

3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine has a molecular weight of 532.47 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2119060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).