5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile

C14H11N5O2S — CID 9380342

IUPAC5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile
SMILESCc1nn(Cc2nc(-c3cccs3)no2)c(=O)c(C#N)c1C
InChIInChI=1S/C14H11N5O2S/c1-8-9(2)17-19(14(20)10(8)6-15)7-12-16-13(18-21-12)11-4-3-5-22-11/h3-5H,7H2,1-2H3
InChIKeyQEEOTTHYOASYIR-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.89
Rot. Bonds3

About 5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile

5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile (PubChem CID 9380342) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile
PubChem CID9380342
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile
SMILESCc1nn(Cc2nc(-c3cccs3)no2)c(=O)c(C#N)c1C
InChIInChI=1S/C14H11N5O2S/c1-8-9(2)17-19(14(20)10(8)6-15)7-12-16-13(18-21-12)11-4-3-5-22-11/h3-5H,7H2,1-2H3
InChIKeyQEEOTTHYOASYIR-UHFFFAOYSA-N
XLogP1.89
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5,6-dimethyl-3-oxo-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile
CID 9309213
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9380365
5-tert-butyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one
CID 71969957
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 18128366
5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18201628
3-pyrimidin-2-yl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 60613932
ethyl 1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]tetrazole-5-carboxylate
CID 79309077
5,6-dimethyl-2-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-3-oxopyridazine-4-carbonitrile
CID 51097185
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 34773490
5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile
CID 51106408
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 18128369
1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile
CID 79085444

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile (CID 9380342) is 5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile is Cc1nn(Cc2nc(-c3cccs3)no2)c(=O)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile?
The InChIKey is QEEOTTHYOASYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c1-8-9(2)17-19(14(20)10(8)6-15)7-12-16-13(18-21-12)11-4-3-5-22-11/h3-5H,7H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile has a molecular weight of 313.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile is sourced from PubChem (CID 9380342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).