2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid

C10H8N4O4 — CID 97058216

IUPAC2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H8N4O4/c1-6-2-4-7(5-3-6)13-11-8(10(15)16)9(12-13)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyRYGLHYIMLDWKRK-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.18
Rot. Bonds3

About 2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid

2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid (PubChem CID 97058216) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid
PubChem CID97058216
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H8N4O4/c1-6-2-4-7(5-3-6)13-11-8(10(15)16)9(12-13)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyRYGLHYIMLDWKRK-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 2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid (CID 97058216) is 2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c([N+](=O)[O-])n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid?
The InChIKey is RYGLHYIMLDWKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-6-2-4-7(5-3-6)13-11-8(10(15)16)9(12-13)14(17)18/h2-5H,1H3,(H,15,16).
What are the key properties of 2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid?
2-(4-methylphenyl)-5-nitrotriazole-4-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 2-(4-methylphenyl)-5-nitrotriazole-4-carboxylic acid is sourced from PubChem (CID 97058216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).