1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid

C11H10N4O4 — CID 104757841

IUPAC1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C11H10N4O4/c1-6-3-7(2)10(15(18)19)4-9(6)14-5-8(11(16)17)12-13-14/h3-5H,1-2H3,(H,16,17)
InChIKeyGYWKRAXWVBJDAC-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.49
Rot. Bonds3

About 1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid

1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid (PubChem CID 104757841) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid
PubChem CID104757841
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C11H10N4O4/c1-6-3-7(2)10(15(18)19)4-9(6)14-5-8(11(16)17)12-13-14/h3-5H,1-2H3,(H,16,17)
InChIKeyGYWKRAXWVBJDAC-UHFFFAOYSA-N
XLogP1.49
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid (CID 104757841) is 1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid is Cc1cc(C)c([N+](=O)[O-])cc1-n1cc(C(=O)O)nn1.
What is the InChIKey of 1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid?
The InChIKey is GYWKRAXWVBJDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-6-3-7(2)10(15(18)19)4-9(6)14-5-8(11(16)17)12-13-14/h3-5H,1-2H3,(H,16,17).
What are the key properties of 1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid?
1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid has a molecular weight of 262.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 104757841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).