2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid

C26H31N3O4 — CID 10225802

About 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10225802) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 10225802
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(C3CC3)c2=O)cc1
• InChI: InChI=1S/C26H31N3O4/c1-18-7-9-20(10-8-18)17-28-25(32)29(21-13-14-21)23(27-28)6-4-5-19-11-15-22(16-12-19)33-26(2,3)24(30)31/h7-12,15-16,21H,4-6,13-14,17H2,1-3H3,(H,30,31)
• InChIKey: YGTIHQKQPDXIPA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (CID 10225802) is 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid is Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(C3CC3)c2=O)cc1.

What is the InChIKey of 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is YGTIHQKQPDXIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-7-9-20(10-8-18)17-28-25(32)29(21-13-14-21)23(27-28)6-4-5-19-11-15-22(16-12-19)33-26(2,3)24(30)31/h7-12,15-16,21H,4-6,13-14,17H2,1-3H3,(H,30,31).

What are the key properties of 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?

2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 449.55 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10225802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).