6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid

C10H9N5O4 — CID 81438362

IUPAC6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid
SMILESCc1nc(C)n(-c2ncc(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H9N5O4/c1-5-12-6(2)14(13-5)9-8(15(18)19)3-7(4-11-9)10(16)17/h3-4H,1-2H3,(H,16,17)
InChIKeyJRVUKOAZXTUMGZ-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.89
Rot. Bonds3

About 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid

6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid (PubChem CID 81438362) has the molecular formula C10H9N5O4 and a molecular weight of 263.21 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid
PubChem CID81438362
Molecular FormulaC10H9N5O4
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC Name6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid
SMILESCc1nc(C)n(-c2ncc(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H9N5O4/c1-5-12-6(2)14(13-5)9-8(15(18)19)3-7(4-11-9)10(16)17/h3-4H,1-2H3,(H,16,17)
InChIKeyJRVUKOAZXTUMGZ-UHFFFAOYSA-N
XLogP0.89
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.89
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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Related Compounds

6-(4-methylpyrazol-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438090
6-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 80502820
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 104967597
5-nitro-6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81442240
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
6-(4-methoxypiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438441
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-(3-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438369
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 113417729
6-(2,2-dimethylmorpholin-4-yl)-5-nitropyridine-3-carboxylic acid
CID 81438643
6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81441699

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid (CID 81438362) is 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid is Cc1nc(C)n(-c2ncc(C(=O)O)cc2[N+](=O)[O-])n1.
What is the InChIKey of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid?
The InChIKey is JRVUKOAZXTUMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4/c1-5-12-6(2)14(13-5)9-8(15(18)19)3-7(4-11-9)10(16)17/h3-4H,1-2H3,(H,16,17).
What are the key properties of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid?
6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid has a molecular weight of 263.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81438362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).