methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate

C19H16N4O3 — CID 75534687

IUPACmethyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(-c3ncn[nH]3)cc2)cc1
InChIInChI=1S/C19H16N4O3/c1-26-19(25)15-5-2-13(3-6-15)4-11-17(24)22-16-9-7-14(8-10-16)18-20-12-21-23-18/h2-12H,1H3,(H,22,24)(H,20,21,23)/b11-4+
InChIKeyFCIDROWNMSKRPM-NYYWCZLTSA-N
MW348.36 g/mol
LogP2.91
Rot. Bonds5

About methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate (PubChem CID 75534687) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate
PubChem CID75534687
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Namemethyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(-c3ncn[nH]3)cc2)cc1
InChIInChI=1S/C19H16N4O3/c1-26-19(25)15-5-2-13(3-6-15)4-11-17(24)22-16-9-7-14(8-10-16)18-20-12-21-23-18/h2-12H,1H3,(H,22,24)(H,20,21,23)/b11-4+
InChIKeyFCIDROWNMSKRPM-NYYWCZLTSA-N
XLogP2.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
CID 30873433
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
methyl 4-[[(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoyl]amino]benzoate
CID 46495003
methyl 4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 26274205
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 26592488
methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 26710628
dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate
CID 1358416
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
3-(3,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
CID 76879130

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate (CID 75534687) is methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2ccc(-c3ncn[nH]3)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate?
The InChIKey is FCIDROWNMSKRPM-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-26-19(25)15-5-2-13(3-6-15)4-11-17(24)22-16-9-7-14(8-10-16)18-20-12-21-23-18/h2-12H,1H3,(H,22,24)(H,20,21,23)/b11-4+.
What are the key properties of methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate has a molecular weight of 348.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)anilino]prop-1-enyl]benzoate is sourced from PubChem (CID 75534687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).