ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate

C11H10N4O4 — CID 134096704

IUPACethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H10N4O4/c1-2-19-11(16)10-12-7-14(13-10)8-3-5-9(6-4-8)15(17)18/h3-7H,2H2,1H3
InChIKeyOFRNCNGLNRTDFR-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.35
Rot. Bonds4

About ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate

ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 134096704) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
PubChem CID134096704
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Nameethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H10N4O4/c1-2-19-11(16)10-12-7-14(13-10)8-3-5-9(6-4-8)15(17)18/h3-7H,2H2,1H3
InChIKeyOFRNCNGLNRTDFR-UHFFFAOYSA-N
XLogP1.35
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
CID 10105417
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 134143237
ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
CID 76849388
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(propan-2-ylamino)ethoxy]pyrazole-3-carboxylate
CID 55697793
1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole
CID 10377322
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate (CID 134096704) is ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1ncn(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is OFRNCNGLNRTDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-2-19-11(16)10-12-7-14(13-10)8-3-5-9(6-4-8)15(17)18/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate?
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 262.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 134096704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).