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

C29H37N3O3 — CID 91427399

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

2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (PubChem CID 91427399) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
• PubChem CID: 91427399
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: 2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
• SMILES: CCCCCCCc1nn(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C29H37N3O3/c1-2-3-4-5-9-16-27-30-32(24-12-7-6-8-13-24)29(35)31(27)21-22-17-19-23(20-18-22)25-14-10-11-15-26(25)28(33)34/h10-11,14-15,17-20,24H,2-9,12-13,16,21H2,1H3,(H,33,34)
• InChIKey: NHOZQOFIZZEZHX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 77.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	6.48
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-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (CID 91427399) is 2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is CCCCCCCc1nn(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

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

The InChIKey is NHOZQOFIZZEZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-2-3-4-5-9-16-27-30-32(24-12-7-6-8-13-24)29(35)31(27)21-22-17-19-23(20-18-22)25-14-10-11-15-26(25)28(33)34/h10-11,14-15,17-20,24H,2-9,12-13,16,21H2,1H3,(H,33,34).

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

2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid has a molecular weight of 475.63 g/mol, XLogP of 6.48, 11 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-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 91427399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).