ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate

C14H18N3O2+ — CID 23269832

IUPACethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate
SMILESCCOC(=O)C[n+]1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C14H18N3O2/c1-4-19-14(18)10-16-11(2)15-17(12(16)3)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3/q+1
InChIKeyPPOOTUWMTUMIHD-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.34
Rot. Bonds4

About ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate

ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate (PubChem CID 23269832) has the molecular formula C14H18N3O2+ and a molecular weight of 260.32 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate
PubChem CID23269832
Molecular FormulaC14H18N3O2+
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Nameethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate
SMILESCCOC(=O)C[n+]1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C14H18N3O2/c1-4-19-14(18)10-16-11(2)15-17(12(16)3)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3/q+1
InChIKeyPPOOTUWMTUMIHD-UHFFFAOYSA-N
XLogP1.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate
CID 15765967
4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid
CID 59581391
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 2-(5-chloro-1,3-diphenylpyrazol-4-yl)acetate
CID 54099322
ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate
CID 63834938
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate
CID 46261291
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
CID 2858267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate?
The IUPAC name of ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate (CID 23269832) is ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate is CCOC(=O)C[n+]1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate?
The InChIKey is PPOOTUWMTUMIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N3O2/c1-4-19-14(18)10-16-11(2)15-17(12(16)3)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3/q+1.
What are the key properties of ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate?
ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate has a molecular weight of 260.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate is sourced from PubChem (CID 23269832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).