(E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

C25H20FN5O4 — CID 42775828

About (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42775828) has the molecular formula C25H20FN5O4 and a molecular weight of 473.46 g/mol. Its IUPAC name is (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 42775828
• Molecular Formula: C25H20FN5O4
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.15
• IUPAC Name: (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1
• InChI: InChI=1S/C25H20FN5O4/c1-2-35-25-28-24(21-5-3-4-6-22(21)26)30(29-25)19-14-10-18(11-15-19)27-23(32)16-9-17-7-12-20(13-8-17)31(33)34/h3-16H,2H2,1H3,(H,27,32)/b16-9+
• InChIKey: DTFRSWLQNKKQMK-CXUHLZMHSA-N
• XLogP: 5.03
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 42775828) is (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is CCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1.

What is the InChIKey of (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is DTFRSWLQNKKQMK-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H20FN5O4/c1-2-35-25-28-24(21-5-3-4-6-22(21)26)30(29-25)19-14-10-18(11-15-19)27-23(32)16-9-17-7-12-20(13-8-17)31(33)34/h3-16H,2H2,1H3,(H,27,32)/b16-9+.

What are the key properties of (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?

(E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 473.46 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42775828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).