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

C30H39N3O3 — CID 91563111

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

2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (PubChem CID 91563111) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
• PubChem CID: 91563111
• Molecular Formula: C30H39N3O3
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.30
• IUPAC Name: 2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
• SMILES: CCCCCCCCc1nn(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C30H39N3O3/c1-2-3-4-5-6-10-17-28-31-33(25-13-8-7-9-14-25)30(36)32(28)22-23-18-20-24(21-19-23)26-15-11-12-16-27(26)29(34)35/h11-12,15-16,18-21,25H,2-10,13-14,17,22H2,1H3,(H,34,35)
• InChIKey: AOAGPNRJROKSGR-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 77.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	6.87
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-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (CID 91563111) is 2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is CCCCCCCCc1nn(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

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

The InChIKey is AOAGPNRJROKSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-2-3-4-5-6-10-17-28-31-33(25-13-8-7-9-14-25)30(36)32(28)22-23-18-20-24(21-19-23)26-15-11-12-16-27(26)29(34)35/h11-12,15-16,18-21,25H,2-10,13-14,17,22H2,1H3,(H,34,35).

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

2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid has a molecular weight of 489.66 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 91563111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).