N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide

C21H20N6O3 — CID 53170322

About N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide

N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53170322) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 53170322
• Molecular Formula: C21H20N6O3
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.16
• IUPAC Name: N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: COc1ccc(C)cc1NC(=O)c1nc(-c2cn(Cc3ccc(C)cc3)nn2)no1
• InChI: InChI=1S/C21H20N6O3/c1-13-4-7-15(8-5-13)11-27-12-17(24-26-27)19-23-21(30-25-19)20(28)22-16-10-14(2)6-9-18(16)29-3/h4-10,12H,11H2,1-3H3,(H,22,28)
• InChIKey: MWQPHHVEJIWCRM-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (CID 53170322) is N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(C)cc1NC(=O)c1nc(-c2cn(Cc3ccc(C)cc3)nn2)no1.

What is the InChIKey of N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is MWQPHHVEJIWCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13-4-7-15(8-5-13)11-27-12-17(24-26-27)19-23-21(30-25-19)20(28)22-16-10-14(2)6-9-18(16)29-3/h4-10,12H,11H2,1-3H3,(H,22,28).

What are the key properties of N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?

N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53170322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).