3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid

C29H28N4O4 — CID 90730652

About 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid

3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid (PubChem CID 90730652) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid
• PubChem CID: 90730652
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2N=NN(Cc3ccccc3)C2C(=O)O)cc1
• InChI: InChI=1S/C29H28N4O4/c1-20-25(30-28(37-20)23-10-6-3-7-11-23)16-17-36-24-14-12-21(13-15-24)18-26-27(29(34)35)33(32-31-26)19-22-8-4-2-5-9-22/h2-15,26-27H,16-19H2,1H3,(H,34,35)
• InChIKey: PGBJGFOXJPQYDL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid?

The IUPAC name of 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid (CID 90730652) is 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid.

What is the SMILES notation for 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid?

The canonical SMILES for 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2N=NN(Cc3ccccc3)C2C(=O)O)cc1.

What is the InChIKey of 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid?

The InChIKey is PGBJGFOXJPQYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-20-25(30-28(37-20)23-10-6-3-7-11-23)16-17-36-24-14-12-21(13-15-24)18-26-27(29(34)35)33(32-31-26)19-22-8-4-2-5-9-22/h2-15,26-27H,16-19H2,1H3,(H,34,35).

What are the key properties of 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid?

3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid has a molecular weight of 496.57 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid is sourced from PubChem (CID 90730652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).