5-nitro-1H-1,2,4-triazole-3-carboxylic acid

C3H2N4O4 — CID 135501350

IUPAC5-nitro-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C3H2N4O4/c8-2(9)1-4-3(6-5-1)7(10)11/h(H,8,9)(H,4,5,6)
InChIKeyGCVZEDOKZHWNLP-UHFFFAOYSA-N
MW158.07 g/mol
LogP-0.59
Rot. Bonds2

About 5-nitro-1H-1,2,4-triazole-3-carboxylic acid

5-nitro-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 135501350) has the molecular formula C3H2N4O4 and a molecular weight of 158.07 g/mol. Its IUPAC name is 5-nitro-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID135501350
Molecular FormulaC3H2N4O4
Molecular Weight158.07 g/mol
Exact Mass158.01
IUPAC Name5-nitro-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C3H2N4O4/c8-2(9)1-4-3(6-5-1)7(10)11/h(H,8,9)(H,4,5,6)
InChIKeyGCVZEDOKZHWNLP-UHFFFAOYSA-N
XLogP-0.59
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitro-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-nitro-1H-1,2,4-triazole-3-carboxylic acid (CID 135501350) is 5-nitro-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-nitro-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-nitro-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 5-nitro-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is GCVZEDOKZHWNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N4O4/c8-2(9)1-4-3(6-5-1)7(10)11/h(H,8,9)(H,4,5,6).
What are the key properties of 5-nitro-1H-1,2,4-triazole-3-carboxylic acid?
5-nitro-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 158.07 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 135501350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).