4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

C16H18N4O4 — CID 54318587

IUPAC4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCCOC(C)(C)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)n1cncn1
InChIInChI=1S/C16H18N4O4/c1-4-24-16(2,3)15(21)14(19-11-17-10-18-19)9-12-5-7-13(8-6-12)20(22)23/h5-11H,4H2,1-3H3
InChIKeySPZNUKPUJBVEFW-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.57
Rot. Bonds7

About 4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 54318587) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID54318587
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCCOC(C)(C)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)n1cncn1
InChIInChI=1S/C16H18N4O4/c1-4-24-16(2,3)15(21)14(19-11-17-10-18-19)9-12-5-7-13(8-6-12)20(22)23/h5-11H,4H2,1-3H3
InChIKeySPZNUKPUJBVEFW-UHFFFAOYSA-N
XLogP2.57
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 54420288
(E)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 6198154
4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 2817394
(Z)-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 12881684
5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 3114842
(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide
CID 171107622
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 70481580
CID 11626127
CID 11626127
CID 11626126
CID 11626126
4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 54291553
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
1,2,4-triazol-1-ylmethyl 4-nitrobenzoate
CID 827239

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of 4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 54318587) is 4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for 4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for 4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is CCOC(C)(C)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)n1cncn1.
What is the InChIKey of 4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is SPZNUKPUJBVEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-4-24-16(2,3)15(21)14(19-11-17-10-18-19)9-12-5-7-13(8-6-12)20(22)23/h5-11H,4H2,1-3H3.
What are the key properties of 4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 330.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 54318587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).