3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

C24H24N6O2 — CID 175277715

About 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (PubChem CID 175277715) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
• PubChem CID: 175277715
• Molecular Formula: C24H24N6O2
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.20
• IUPAC Name: 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
• SMILES: O=CC1NN=C(CC2CN(C3(C=O)CC3)C2)N1c1ccc(-c2ccc3cn[nH]c3c2)cc1
• InChI: InChI=1S/C24H24N6O2/c31-14-23-28-27-22(9-16-12-29(13-16)24(15-32)7-8-24)30(23)20-5-3-17(4-6-20)18-1-2-19-11-25-26-21(19)10-18/h1-6,10-11,14-16,23,28H,7-9,12-13H2,(H,25,26)
• InChIKey: BHKQEVHRSCXMFE-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 93.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

The IUPAC name of 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (CID 175277715) is 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.

What is the SMILES notation for 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

The canonical SMILES for 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is O=CC1NN=C(CC2CN(C3(C=O)CC3)C2)N1c1ccc(-c2ccc3cn[nH]c3c2)cc1.

What is the InChIKey of 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

The InChIKey is BHKQEVHRSCXMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c31-14-23-28-27-22(9-16-12-29(13-16)24(15-32)7-8-24)30(23)20-5-3-17(4-6-20)18-1-2-19-11-25-26-21(19)10-18/h1-6,10-11,14-16,23,28H,7-9,12-13H2,(H,25,26).

What are the key properties of 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde has a molecular weight of 428.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(1-formylcyclopropyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is sourced from PubChem (CID 175277715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).