3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C14H20N6O2S — CID 155976789

IUPAC3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nnc2ccc(N3CC4CN(S(C)(=O)=O)CC4C3)nn12
InChIInChI=1S/C14H20N6O2S/c1-3-12-15-16-13-4-5-14(17-20(12)13)18-6-10-8-19(23(2,21)22)9-11(10)7-18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyFMDGLJDNLUMJQF-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.01
Rot. Bonds3

About 3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine

3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 155976789) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID155976789
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nnc2ccc(N3CC4CN(S(C)(=O)=O)CC4C3)nn12
InChIInChI=1S/C14H20N6O2S/c1-3-12-15-16-13-4-5-14(17-20(12)13)18-6-10-8-19(23(2,21)22)9-11(10)7-18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyFMDGLJDNLUMJQF-UHFFFAOYSA-N
XLogP0.01
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 155976789) is 3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine is CCc1nnc2ccc(N3CC4CN(S(C)(=O)=O)CC4C3)nn12.
What is the InChIKey of 3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FMDGLJDNLUMJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-3-12-15-16-13-4-5-14(17-20(12)13)18-6-10-8-19(23(2,21)22)9-11(10)7-18/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of 3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 336.42 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 155976789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).