6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

C6H3N5O4 — CID 1204689

IUPAC6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C6H3N5O4/c12-5(13)4-8-6-7-1-3(11(14)15)2-10(6)9-4/h1-2H,(H,12,13)
InChIKeyXRDVVRBMLDUXMD-UHFFFAOYSA-N
MW209.12 g/mol
LogP-0.27
Rot. Bonds2

About 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 1204689) has the molecular formula C6H3N5O4 and a molecular weight of 209.12 g/mol. Its IUPAC name is 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID1204689
Molecular FormulaC6H3N5O4
Molecular Weight209.12 g/mol
Exact Mass209.02
IUPAC Name6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C6H3N5O4/c12-5(13)4-8-6-7-1-3(11(14)15)2-10(6)9-4/h1-2H,(H,12,13)
InChIKeyXRDVVRBMLDUXMD-UHFFFAOYSA-N
XLogP-0.27
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 1204689) is 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1nc2ncc([N+](=O)[O-])cn2n1.
What is the InChIKey of 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is XRDVVRBMLDUXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O4/c12-5(13)4-8-6-7-1-3(11(14)15)2-10(6)9-4/h1-2H,(H,12,13).
What are the key properties of 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 209.12 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 1204689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).