ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate

C12H12N4O4 — CID 1487008

IUPACethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H12N4O4/c1-3-20-12(17)11-13-8(2)15(14-11)9-4-6-10(7-5-9)16(18)19/h4-7H,3H2,1-2H3
InChIKeyVCTNAOBUERBFPF-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.66
Rot. Bonds4

About ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 1487008) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
PubChem CID1487008
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Nameethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H12N4O4/c1-3-20-12(17)11-13-8(2)15(14-11)9-4-6-10(7-5-9)16(18)19/h4-7H,3H2,1-2H3
InChIKeyVCTNAOBUERBFPF-UHFFFAOYSA-N
XLogP1.66
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate (CID 1487008) is ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is VCTNAOBUERBFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-3-20-12(17)11-13-8(2)15(14-11)9-4-6-10(7-5-9)16(18)19/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 1487008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).