(Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

C25H25N7O5 — CID 135607705

About (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

(Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (PubChem CID 135607705) has the molecular formula C25H25N7O5 and a molecular weight of 503.52 g/mol. Its IUPAC name is (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
• PubChem CID: 135607705
• Molecular Formula: C25H25N7O5
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.19
• IUPAC Name: (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
• SMILES: N#C/C(=C(/O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nnc(N2CCOCC2)n1-c1ccccc1
• InChI: InChI=1S/C25H25N7O5/c26-17-20(23(33)18-6-7-21(22(16-18)32(34)35)29-8-12-36-13-9-29)24-27-28-25(30-10-14-37-15-11-30)31(24)19-4-2-1-3-5-19/h1-7,16,33H,8-15H2/b23-20-
• InChIKey: WVEDOYUEPZADSL-ATJXCDBQSA-N
• XLogP: 2.80
• TPSA: 142.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (CID 135607705) is (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is N#C/C(=C(/O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nnc(N2CCOCC2)n1-c1ccccc1.

What is the InChIKey of (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?

The InChIKey is WVEDOYUEPZADSL-ATJXCDBQSA-N. The full InChI is InChI=1S/C25H25N7O5/c26-17-20(23(33)18-6-7-21(22(16-18)32(34)35)29-8-12-36-13-9-29)24-27-28-25(30-10-14-37-15-11-30)31(24)19-4-2-1-3-5-19/h1-7,16,33H,8-15H2/b23-20-.

What are the key properties of (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?

(Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile has a molecular weight of 503.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-hydroxy-3-(4-morpholin-4-yl-3-nitrophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 135607705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).