3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one

C24H19F2N7O4 — CID 137370910

About 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one (PubChem CID 137370910) has the molecular formula C24H19F2N7O4 and a molecular weight of 507.46 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
• PubChem CID: 137370910
• Molecular Formula: C24H19F2N7O4
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.15
• IUPAC Name: 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
• SMILES: CC(n1ncc2cc(-c3ccc([N+](=O)[O-])cc3)cn2c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C24H19F2N7O4/c1-15(24(35,12-30-14-27-13-29-30)21-7-4-18(25)9-22(21)26)32-23(34)31-11-17(8-20(31)10-28-32)16-2-5-19(6-3-16)33(36)37/h2-11,13-15,35H,12H2,1H3
• InChIKey: KDCHZKMBECQIHU-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 133.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?

The IUPAC name of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one (CID 137370910) is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one.

What is the SMILES notation for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?

The canonical SMILES for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one is CC(n1ncc2cc(-c3ccc([N+](=O)[O-])cc3)cn2c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?

The InChIKey is KDCHZKMBECQIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7O4/c1-15(24(35,12-30-14-27-13-29-30)21-7-4-18(25)9-22(21)26)32-23(34)31-11-17(8-20(31)10-28-32)16-2-5-19(6-3-16)33(36)37/h2-11,13-15,35H,12H2,1H3.

What are the key properties of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one has a molecular weight of 507.46 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 137370910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).