2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

C28H31N3O3 — CID 19750133

About 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19750133) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19750133
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• SMILES: C/C=C/Cn1nc(C(=O)CC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C28H31N3O3/c1-2-3-17-31-26(29-27(30-31)25(32)18-20-9-5-4-6-10-20)19-21-13-15-22(16-14-21)23-11-7-8-12-24(23)28(33)34/h2-3,7-8,11-16,20H,4-6,9-10,17-19H2,1H3,(H,33,34)/b3-2+
• InChIKey: PHQDEKYGOBBMCA-NSCUHMNNSA-N
• XLogP: 5.96
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19750133) is 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is C/C=C/Cn1nc(C(=O)CC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The InChIKey is PHQDEKYGOBBMCA-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-2-3-17-31-26(29-27(30-31)25(32)18-20-9-5-4-6-10-20)19-21-13-15-22(16-14-21)23-11-7-8-12-24(23)28(33)34/h2-3,7-8,11-16,20H,4-6,9-10,17-19H2,1H3,(H,33,34)/b3-2+.

What are the key properties of 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 457.57 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).