5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid

C10H8N4O4 — CID 2768762

IUPAC5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4/c1-6-11-9(10(15)16)12-13(6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyAGPQLGNAAHYBPG-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.18
Rot. Bonds3

About 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid

5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 2768762) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID2768762
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4/c1-6-11-9(10(15)16)12-13(6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyAGPQLGNAAHYBPG-UHFFFAOYSA-N
XLogP1.18
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.18
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 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid (CID 2768762) is 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid is Cc1nc(C(=O)O)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is AGPQLGNAAHYBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-6-11-9(10(15)16)12-13(6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3,(H,15,16).
What are the key properties of 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid?
5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 248.20 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 2768762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).