N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide

C24H17F3N8O3 — CID 153496959

About N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide

N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide (PubChem CID 153496959) has the molecular formula C24H17F3N8O3 and a molecular weight of 522.45 g/mol. Its IUPAC name is N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
• PubChem CID: 153496959
• Molecular Formula: C24H17F3N8O3
• Molecular Weight: 522.45 g/mol
• Exact Mass: 522.14
• IUPAC Name: N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccc(N=[N+]=[N-])cc2)nn1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C24H17F3N8O3/c1-14-4-2-3-5-19(14)21(37)30-23-31-22(29-20(36)15-6-8-16(9-7-15)32-34-28)33-35(23)17-10-12-18(13-11-17)38-24(25,26)27/h2-13H,1H3,(H2,29,30,31,33,36,37)
• InChIKey: KNUCBRNNVOKPPR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 146.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?

The IUPAC name of N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide (CID 153496959) is N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?

The canonical SMILES for N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccc(N=[N+]=[N-])cc2)nn1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?

The InChIKey is KNUCBRNNVOKPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N8O3/c1-14-4-2-3-5-19(14)21(37)30-23-31-22(29-20(36)15-6-8-16(9-7-15)32-34-28)33-35(23)17-10-12-18(13-11-17)38-24(25,26)27/h2-13H,1H3,(H2,29,30,31,33,36,37).

What are the key properties of N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?

N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide has a molecular weight of 522.45 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 153496959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).