ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate

C20H21N4O4+ — CID 4874514

IUPACethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate
SMILESCCOC(=O)CC[n+]1[nH]n(-c2ccccc2)c(=O)c1C(=O)Nc1ccccc1
InChIInChI=1S/C20H20N4O4/c1-2-28-17(25)13-14-23-18(19(26)21-15-9-5-3-6-10-15)20(27)24(22-23)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H-,21,22,26,27)/p+1
InChIKeyOYEIKACJDFVSFI-UHFFFAOYSA-O
MW381.41 g/mol
LogP1.66
Rot. Bonds7

About ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate

ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate (PubChem CID 4874514) has the molecular formula C20H21N4O4+ and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate
PubChem CID4874514
Molecular FormulaC20H21N4O4+
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Nameethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate
SMILESCCOC(=O)CC[n+]1[nH]n(-c2ccccc2)c(=O)c1C(=O)Nc1ccccc1
InChIInChI=1S/C20H20N4O4/c1-2-28-17(25)13-14-23-18(19(26)21-15-9-5-3-6-10-15)20(27)24(22-23)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H-,21,22,26,27)/p+1
InChIKeyOYEIKACJDFVSFI-UHFFFAOYSA-O
XLogP1.66
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate 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

3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 4874556
3-methyl-5-oxo-N,2-diphenyl-1H-pyrazole-4-carboxamide
CID 95169945
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl 3-anilinopropanoate
CID 10910393
diethyl 2-anilinopentanedioate
CID 138963632
ethyl 4-oxo-4-(4-phenylmethoxyanilino)butanoate
CID 4947468
ethyl 2-[[2-(phenylcarbamoyl)phenyl]carbamoylamino]acetate
CID 12735876
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
ethyl 4-anilino-5-oxo-1,3-diphenylimidazolidine-2-carboxylate
CID 102027595
ethyl 4-oxo-4-(3-pyrrolidin-1-ylanilino)butanoate
CID 61062260
aniline;ethyl 3-anilinopropanoate
CID 158808649

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate (CID 4874514) is ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate is CCOC(=O)CC[n+]1[nH]n(-c2ccccc2)c(=O)c1C(=O)Nc1ccccc1.
What is the InChIKey of ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate?
The InChIKey is OYEIKACJDFVSFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4O4/c1-2-28-17(25)13-14-23-18(19(26)21-15-9-5-3-6-10-15)20(27)24(22-23)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H-,21,22,26,27)/p+1.
What are the key properties of ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate?
ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate has a molecular weight of 381.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-oxo-3-phenyl-5-(phenylcarbamoyl)-2H-triazol-1-ium-1-yl]propanoate is sourced from PubChem (CID 4874514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).