4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile

C26H23F2N7O — CID 90725672

About 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile

4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile (PubChem CID 90725672) has the molecular formula C26H23F2N7O and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile
• PubChem CID: 90725672
• Molecular Formula: C26H23F2N7O
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.19
• IUPAC Name: 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile
• SMILES: N#Cc1ccc(C/N=C2\C=CC3C(C=NN3CC(O)(Cn3cncn3)c3ccc(F)cc3F)C2)cc1
• InChI: InChI=1S/C26H23F2N7O/c27-21-5-7-23(24(28)10-21)26(36,14-34-17-30-16-33-34)15-35-25-8-6-22(9-20(25)13-32-35)31-12-19-3-1-18(11-29)2-4-19/h1-8,10,13,16-17,20,25,36H,9,12,14-15H2/b31-22+
• InChIKey: LXYIOVRCTQKOKW-DFKUXCBWSA-N
• XLogP: 3.20
• TPSA: 102.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile?

The IUPAC name of 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile (CID 90725672) is 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile.

What is the SMILES notation for 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile?

The canonical SMILES for 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile is N#Cc1ccc(C/N=C2\C=CC3C(C=NN3CC(O)(Cn3cncn3)c3ccc(F)cc3F)C2)cc1.

What is the InChIKey of 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile?

The InChIKey is LXYIOVRCTQKOKW-DFKUXCBWSA-N. The full InChI is InChI=1S/C26H23F2N7O/c27-21-5-7-23(24(28)10-21)26(36,14-34-17-30-16-33-34)15-35-25-8-6-22(9-20(25)13-32-35)31-12-19-3-1-18(11-29)2-4-19/h1-8,10,13,16-17,20,25,36H,9,12,14-15H2/b31-22+.

What are the key properties of 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile?

4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile has a molecular weight of 487.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4,7a-dihydro-3aH-indazol-5-ylidene]amino]methyl]benzonitrile is sourced from PubChem (CID 90725672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).