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

C26H25ClN4O2 — CID 4073327

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

2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 4073327) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
• PubChem CID: 4073327
• Molecular Formula: C26H25ClN4O2
• Molecular Weight: 460.97 g/mol
• Exact Mass: 460.17
• IUPAC Name: 2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
• SMILES: Cc1ccc(-c2nc(OCC(C)C)nn2-c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1
• InChI: InChI=1S/C26H25ClN4O2/c1-17(2)16-33-26-29-24(19-10-8-18(3)9-11-19)31(30-26)21-14-12-20(13-15-21)28-25(32)22-6-4-5-7-23(22)27/h4-15,17H,16H2,1-3H3,(H,28,32)
• InChIKey: OPISRYJUPKKCCE-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.97
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide?

The IUPAC name of 2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide (CID 4073327) is 2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide is Cc1ccc(-c2nc(OCC(C)C)nn2-c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1.

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

The InChIKey is OPISRYJUPKKCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-17(2)16-33-26-29-24(19-10-8-18(3)9-11-19)31(30-26)21-14-12-20(13-15-21)28-25(32)22-6-4-5-7-23(22)27/h4-15,17H,16H2,1-3H3,(H,28,32).

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

2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 460.97 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 4073327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).