3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid

C9H7BrN6O4 — CID 103099258

IUPAC3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(-n2nc([N+](=O)[O-])nc2Br)c(C(=O)O)c1C
InChIInChI=1S/C9H7BrN6O4/c1-3-4(2)12-13-6(5(3)7(17)18)15-8(10)11-9(14-15)16(19)20/h1-2H3,(H,17,18)
InChIKeyUEEIGDRGMYEPAD-UHFFFAOYSA-N
MW343.10 g/mol
LogP1.04
Rot. Bonds3

About 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid

3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 103099258) has the molecular formula C9H7BrN6O4 and a molecular weight of 343.10 g/mol. Its IUPAC name is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID103099258
Molecular FormulaC9H7BrN6O4
Molecular Weight343.10 g/mol
Exact Mass341.97
IUPAC Name3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(-n2nc([N+](=O)[O-])nc2Br)c(C(=O)O)c1C
InChIInChI=1S/C9H7BrN6O4/c1-3-4(2)12-13-6(5(3)7(17)18)15-8(10)11-9(14-15)16(19)20/h1-2H3,(H,17,18)
InChIKeyUEEIGDRGMYEPAD-UHFFFAOYSA-N
XLogP1.04
TPSA136.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-6-fluorobenzoic acid
CID 103099267
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid
CID 103098343
2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid
CID 107282403
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid
CID 103098335
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid
CID 103098352
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 14806194
3-(1,3-dihydroisoindol-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703197
3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid
CID 103080478
3-(2,2-dimethylpyrrolidin-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 63219008
5,6-dimethyl-3-(3,4,5-trimethylpiperazin-1-yl)pyridazine-4-carboxylic acid
CID 114541183
5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine
CID 103099159

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid (CID 103099258) is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid is Cc1nnc(-n2nc([N+](=O)[O-])nc2Br)c(C(=O)O)c1C.
What is the InChIKey of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is UEEIGDRGMYEPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN6O4/c1-3-4(2)12-13-6(5(3)7(17)18)15-8(10)11-9(14-15)16(19)20/h1-2H3,(H,17,18).
What are the key properties of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid?
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 343.10 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 103099258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).