3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide

C25H22Cl2N4O3 — CID 3403706

About 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide

3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 3403706) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
• PubChem CID: 3403706
• Molecular Formula: C25H22Cl2N4O3
• Molecular Weight: 497.38 g/mol
• Exact Mass: 496.11
• IUPAC Name: 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
• SMILES: COCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1
• InChI: InChI=1S/C25H22Cl2N4O3/c1-16-3-5-17(6-4-16)23-29-25(34-14-13-33-2)30-31(23)20-10-8-19(9-11-20)28-24(32)18-7-12-21(26)22(27)15-18/h3-12,15H,13-14H2,1-2H3,(H,28,32)
• InChIKey: HHVAAORJCSBLIQ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.38
LogP ≤ 5	5.83
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 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide (CID 3403706) is 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide is COCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1.

What is the InChIKey of 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?

The InChIKey is HHVAAORJCSBLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c1-16-3-5-17(6-4-16)23-29-25(34-14-13-33-2)30-31(23)20-10-8-19(9-11-20)28-24(32)18-7-12-21(26)22(27)15-18/h3-12,15H,13-14H2,1-2H3,(H,28,32).

What are the key properties of 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?

3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 497.38 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 3403706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).