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

C27H24FN5O4 — CID 6107960

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

(E)-N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6107960) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is (E)-N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 6107960
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: (E)-N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CC(C)COc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1
• InChI: InChI=1S/C27H24FN5O4/c1-18(2)17-37-27-30-26(23-5-3-4-6-24(23)28)32(31-27)21-14-10-20(11-15-21)29-25(34)16-9-19-7-12-22(13-8-19)33(35)36/h3-16,18H,17H2,1-2H3,(H,29,34)/b16-9+
• InChIKey: NSMBTZGUGBUZJY-CXUHLZMHSA-N
• XLogP: 5.67
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	5.67
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-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 6107960) is (E)-N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is CC(C)COc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1.

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

The InChIKey is NSMBTZGUGBUZJY-CXUHLZMHSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-18(2)17-37-27-30-26(23-5-3-4-6-24(23)28)32(31-27)21-14-10-20(11-15-21)29-25(34)16-9-19-7-12-22(13-8-19)33(35)36/h3-16,18H,17H2,1-2H3,(H,29,34)/b16-9+.

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

(E)-N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 501.52 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6107960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).