5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione

C28H30ClN5OS — CID 56935132

About 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione

5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 56935132) has the molecular formula C28H30ClN5OS and a molecular weight of 520.10 g/mol. Its IUPAC name is 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione
• PubChem CID: 56935132
• Molecular Formula: C28H30ClN5OS
• Molecular Weight: 520.10 g/mol
• Exact Mass: 519.19
• IUPAC Name: 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione
• SMILES: CCN1CCN(Cn2nc(-c3ccc(OCc4ccccc4Cl)cc3)n(-c3ccccc3)c2=S)CC1
• InChI: InChI=1S/C28H30ClN5OS/c1-2-31-16-18-32(19-17-31)21-33-28(36)34(24-9-4-3-5-10-24)27(30-33)22-12-14-25(15-13-22)35-20-23-8-6-7-11-26(23)29/h3-15H,2,16-21H2,1H3
• InChIKey: UWVDFPBKJYNGHE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 38.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.10
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione?

The IUPAC name of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 56935132) is 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione?

The canonical SMILES for 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione is CCN1CCN(Cn2nc(-c3ccc(OCc4ccccc4Cl)cc3)n(-c3ccccc3)c2=S)CC1.

What is the InChIKey of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione?

The InChIKey is UWVDFPBKJYNGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5OS/c1-2-31-16-18-32(19-17-31)21-33-28(36)34(24-9-4-3-5-10-24)27(30-33)22-12-14-25(15-13-22)35-20-23-8-6-7-11-26(23)29/h3-15H,2,16-21H2,1H3.

What are the key properties of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione?

5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 520.10 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 56935132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).