4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

C25H24N4O3 — CID 174667674

About 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (PubChem CID 174667674) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
• PubChem CID: 174667674
• Molecular Formula: C25H24N4O3
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.18
• IUPAC Name: 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
• SMILES: O=CC1NN=C(CC2CN(C(=O)C3CC3)C2)N1c1ccc(-c2ccc3occc3c2)cc1
• InChI: InChI=1S/C25H24N4O3/c30-15-24-27-26-23(11-16-13-28(14-16)25(31)18-1-2-18)29(24)21-6-3-17(4-7-21)19-5-8-22-20(12-19)9-10-32-22/h3-10,12,15-16,18,24,27H,1-2,11,13-14H2
• InChIKey: KPBIMAPZTRAGHR-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

The IUPAC name of 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (CID 174667674) is 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.

What is the SMILES notation for 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

The canonical SMILES for 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is O=CC1NN=C(CC2CN(C(=O)C3CC3)C2)N1c1ccc(-c2ccc3occc3c2)cc1.

What is the InChIKey of 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

The InChIKey is KPBIMAPZTRAGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-15-24-27-26-23(11-16-13-28(14-16)25(31)18-1-2-18)29(24)21-6-3-17(4-7-21)19-5-8-22-20(12-19)9-10-32-22/h3-10,12,15-16,18,24,27H,1-2,11,13-14H2.

What are the key properties of 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde has a molecular weight of 428.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is sourced from PubChem (CID 174667674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).