2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid

C27H35N3O3 — CID 91563315

About 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid

2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (PubChem CID 91563315) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
• PubChem CID: 91563315
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
• SMILES: CCCCCCCCc1nn(CCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C27H35N3O3/c1-3-5-6-7-8-9-14-25-28-30(19-4-2)27(33)29(25)20-21-15-17-22(18-16-21)23-12-10-11-13-24(23)26(31)32/h10-13,15-18H,3-9,14,19-20H2,1-2H3,(H,31,32)
• InChIKey: HSMCVUYCWLRSIH-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 77.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (CID 91563315) is 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is CCCCCCCCc1nn(CCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?

The InChIKey is HSMCVUYCWLRSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-3-5-6-7-8-9-14-25-28-30(19-4-2)27(33)29(25)20-21-15-17-22(18-16-21)23-12-10-11-13-24(23)26(31)32/h10-13,15-18H,3-9,14,19-20H2,1-2H3,(H,31,32).

What are the key properties of 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?

2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid has a molecular weight of 449.60 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 91563315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).