dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate

C9H8N4O4 — CID 14639061

IUPACdimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate
SMILESCOC(=O)c1cnn2ncnc2c1C(=O)OC
InChIInChI=1S/C9H8N4O4/c1-16-8(14)5-3-11-13-7(10-4-12-13)6(5)9(15)17-2/h3-4H,1-2H3
InChIKeyXSUCVWSIBSHXQA-UHFFFAOYSA-N
MW236.19 g/mol
LogP-0.30
Rot. Bonds2

About dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate

dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate (PubChem CID 14639061) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate
PubChem CID14639061
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Namedimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate
SMILESCOC(=O)c1cnn2ncnc2c1C(=O)OC
InChIInChI=1S/C9H8N4O4/c1-16-8(14)5-3-11-13-7(10-4-12-13)6(5)9(15)17-2/h3-4H,1-2H3
InChIKeyXSUCVWSIBSHXQA-UHFFFAOYSA-N
XLogP-0.30
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 129298169
methyl 6-bromopyrazolo[1,5-b]pyridazine-3-carboxylate
CID 131375104
methyl imidazo[1,2-b]pyridazine-8-carboxylate
CID 141364137
methyl 2-methoxy-5-methylpyridine-3-carboxylate
CID 22678367
methyl 5-carbamoyl-1-(3,5-dimethylphenyl)pyrazole-4-carboxylate
CID 14421311
methyl 5-methylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 53399588
methyl 6-methoxypyrazolo[1,5-a]pyrazine-3-carboxylate
CID 178051745
methyl 5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 82565529
dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
CID 24938477
methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate
CID 118139533
methyl 6-propan-2-ylpyrazolo[1,5-a]pyrazine-3-carboxylate
CID 178051922
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546

Frequently Asked Questions

What is the IUPAC name of dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate?
The IUPAC name of dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate (CID 14639061) is dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate.
What is the SMILES notation for dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate?
The canonical SMILES for dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate is COC(=O)c1cnn2ncnc2c1C(=O)OC.
What is the InChIKey of dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate?
The InChIKey is XSUCVWSIBSHXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c1-16-8(14)5-3-11-13-7(10-4-12-13)6(5)9(15)17-2/h3-4H,1-2H3.
What are the key properties of dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate?
dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate has a molecular weight of 236.19 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl [1,2,4]triazolo[1,5-b]pyridazine-7,8-dicarboxylate is sourced from PubChem (CID 14639061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).