5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid

C12H12N4O4 — CID 43381113

IUPAC5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4/c1-3-9-11(12(17)18)13-14-15(9)8-5-4-7(2)10(6-8)16(19)20/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyJHWJRFLUROIVPS-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.74
Rot. Bonds4

About 5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid

5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid (PubChem CID 43381113) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
PubChem CID43381113
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4/c1-3-9-11(12(17)18)13-14-15(9)8-5-4-7(2)10(6-8)16(19)20/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyJHWJRFLUROIVPS-UHFFFAOYSA-N
XLogP1.74
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
CID 43142098
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
1-(6-bromonaphthalen-2-yl)-5-ethyltriazole-4-carboxylic acid
CID 81266807
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381065
5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
CID 82201056
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381116
5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid
CID 43381081

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid (CID 43381113) is 5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid?
The InChIKey is JHWJRFLUROIVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-3-9-11(12(17)18)13-14-15(9)8-5-4-7(2)10(6-8)16(19)20/h4-6H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid?
5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 43381113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).