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

C12H12N4O4 — CID 139830158

IUPACethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C12H12N4O4/c1-3-20-12(17)11-8(2)13-15(14-11)9-5-4-6-10(7-9)16(18)19/h4-7H,3H2,1-2H3
InChIKeyZDCKEXRUTXSKGD-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.66
Rot. Bonds4

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

ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate (PubChem CID 139830158) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
PubChem CID139830158
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Nameethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C12H12N4O4/c1-3-20-12(17)11-8(2)13-15(14-11)9-5-4-6-10(7-9)16(18)19/h4-7H,3H2,1-2H3
InChIKeyZDCKEXRUTXSKGD-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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Related Compounds

ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 52658530
ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7588646
ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
CID 50873970
ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 14085378
ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide
CID 622775
ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
CID 162643594
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate (CID 139830158) is ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate is CCOC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)nc1C.
What is the InChIKey of ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate?
The InChIKey is ZDCKEXRUTXSKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-3-20-12(17)11-8(2)13-15(14-11)9-5-4-6-10(7-9)16(18)19/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate?
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-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-2-(3-nitrophenyl)triazole-4-carboxylate is sourced from PubChem (CID 139830158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).