ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate

C12H14N4O3 — CID 83143326

IUPACethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2ncn(C)c2=O)ccc1N
InChIInChI=1S/C12H14N4O3/c1-3-19-11(17)9-6-8(4-5-10(9)13)16-12(18)15(2)7-14-16/h4-7H,3,13H2,1-2H3
InChIKeyRPRIMKRKIAQOTE-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.33
Rot. Bonds3

About ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate

ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate (PubChem CID 83143326) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate
PubChem CID83143326
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Nameethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2ncn(C)c2=O)ccc1N
InChIInChI=1S/C12H14N4O3/c1-3-19-11(17)9-6-8(4-5-10(9)13)16-12(18)15(2)7-14-16/h4-7H,3,13H2,1-2H3
InChIKeyRPRIMKRKIAQOTE-UHFFFAOYSA-N
XLogP0.33
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate?
The IUPAC name of ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate (CID 83143326) is ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate is CCOC(=O)c1cc(-n2ncn(C)c2=O)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate?
The InChIKey is RPRIMKRKIAQOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-19-11(17)9-6-8(4-5-10(9)13)16-12(18)15(2)7-14-16/h4-7H,3,13H2,1-2H3.
What are the key properties of ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate?
ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate has a molecular weight of 262.27 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 83143326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).