5-nitro-1H-1,2,4-triazole-3-carboxylate

C3HN4O4- — CID 135568845

IUPAC5-nitro-1H-1,2,4-triazole-3-carboxylate
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)/p-1
InChIKeyGCVZEDOKZHWNLP-UHFFFAOYSA-M
MW157.06 g/mol
LogP-1.92
Rot. Bonds2

About 5-nitro-1H-1,2,4-triazole-3-carboxylate

5-nitro-1H-1,2,4-triazole-3-carboxylate (PubChem CID 135568845) has the molecular formula C3HN4O4- and a molecular weight of 157.06 g/mol. Its IUPAC name is 5-nitro-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name5-nitro-1H-1,2,4-triazole-3-carboxylate
PubChem CID135568845
Molecular FormulaC3HN4O4-
Molecular Weight157.06 g/mol
Exact Mass157.00
IUPAC Name5-nitro-1H-1,2,4-triazole-3-carboxylate
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)/p-1
InChIKeyGCVZEDOKZHWNLP-UHFFFAOYSA-M
XLogP-1.92
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.06
LogP ≤ 5-1.92
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-nitro-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of 5-nitro-1H-1,2,4-triazole-3-carboxylate (CID 135568845) is 5-nitro-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for 5-nitro-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for 5-nitro-1H-1,2,4-triazole-3-carboxylate is O=C([O-])c1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 5-nitro-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is GCVZEDOKZHWNLP-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 5-nitro-1H-1,2,4-triazole-3-carboxylate?
5-nitro-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 157.06 g/mol, XLogP of -1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 135568845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).