5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione

C26H24Cl2N4OS — CID 2721252

About 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione

5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 2721252) has the molecular formula C26H24Cl2N4OS and a molecular weight of 511.48 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione
• PubChem CID: 2721252
• Molecular Formula: C26H24Cl2N4OS
• Molecular Weight: 511.48 g/mol
• Exact Mass: 510.10
• IUPAC Name: 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione
• SMILES: Cc1ccccc1-n1c(COc2ccc(Cl)cc2Cl)nn(CN2CCCc3ccccc32)c1=S
• InChI: InChI=1S/C26H24Cl2N4OS/c1-18-7-2-4-10-22(18)32-25(16-33-24-13-12-20(27)15-21(24)28)29-31(26(32)34)17-30-14-6-9-19-8-3-5-11-23(19)30/h2-5,7-8,10-13,15H,6,9,14,16-17H2,1H3
• InChIKey: JYXDOMODEWWFTE-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 35.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione?

The IUPAC name of 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione (CID 2721252) is 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione?

The canonical SMILES for 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione is Cc1ccccc1-n1c(COc2ccc(Cl)cc2Cl)nn(CN2CCCc3ccccc32)c1=S.

What is the InChIKey of 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione?

The InChIKey is JYXDOMODEWWFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4OS/c1-18-7-2-4-10-22(18)32-25(16-33-24-13-12-20(27)15-21(24)28)29-31(26(32)34)17-30-14-6-9-19-8-3-5-11-23(19)30/h2-5,7-8,10-13,15H,6,9,14,16-17H2,1H3.

What are the key properties of 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione?

5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 511.48 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2721252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).