ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate

C25H21N4O2+ — CID 135623024

IUPACethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate
SMILESCCOC(=O)C(=C=N)c1nn(-c2ccccc2)c(-c2ccccc2)[n+]1-c1ccccc1
InChIInChI=1S/C25H21N4O2/c1-2-31-25(30)22(18-26)23-27-29(21-16-10-5-11-17-21)24(19-12-6-3-7-13-19)28(23)20-14-8-4-9-15-20/h3-17,26H,2H2,1H3/q+1
InChIKeyRUPMGTZKWFHBBL-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.01
Rot. Bonds6

About ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate

ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate (PubChem CID 135623024) has the molecular formula C25H21N4O2+ and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate
PubChem CID135623024
Molecular FormulaC25H21N4O2+
Molecular Weight409.47 g/mol
Exact Mass409.17
IUPAC Nameethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate
SMILESCCOC(=O)C(=C=N)c1nn(-c2ccccc2)c(-c2ccccc2)[n+]1-c1ccccc1
InChIInChI=1S/C25H21N4O2/c1-2-31-25(30)22(18-26)23-27-29(21-16-10-5-11-17-21)24(19-12-6-3-7-13-19)28(23)20-14-8-4-9-15-20/h3-17,26H,2H2,1H3/q+1
InChIKeyRUPMGTZKWFHBBL-UHFFFAOYSA-N
XLogP4.01
TPSA71.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid
CID 126959207
ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate
CID 23269832
ethyl 2-(5-chloro-1,3-diphenylpyrazol-4-yl)acetate
CID 54099322
4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid
CID 59581391
ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
CID 100975890
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
5-ethyl-6-hydroxy-1,2,3-triphenylpyrimidin-1-ium-4-one
CID 1037172
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate
CID 12830569
4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997881
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate?
The IUPAC name of ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate (CID 135623024) is ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate is CCOC(=O)C(=C=N)c1nn(-c2ccccc2)c(-c2ccccc2)[n+]1-c1ccccc1.
What is the InChIKey of ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate?
The InChIKey is RUPMGTZKWFHBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N4O2/c1-2-31-25(30)22(18-26)23-27-29(21-16-10-5-11-17-21)24(19-12-6-3-7-13-19)28(23)20-14-8-4-9-15-20/h3-17,26H,2H2,1H3/q+1.
What are the key properties of ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate?
ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate has a molecular weight of 409.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate is sourced from PubChem (CID 135623024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).