6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C19H22N6O2S — CID 178201881

IUPAC6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(S(=O)(=O)N2C3CC2CN(c2ccc4nnc(C)n4n2)C3)cc1C
InChIInChI=1S/C19H22N6O2S/c1-12-4-5-17(8-13(12)2)28(26,27)25-15-9-16(25)11-23(10-15)19-7-6-18-21-20-14(3)24(18)22-19/h4-8,15-16H,9-11H2,1-3H3
InChIKeyAPCPVXLEBFGEBT-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.70
Rot. Bonds3

About 6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 178201881) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID178201881
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(S(=O)(=O)N2C3CC2CN(c2ccc4nnc(C)n4n2)C3)cc1C
InChIInChI=1S/C19H22N6O2S/c1-12-4-5-17(8-13(12)2)28(26,27)25-15-9-16(25)11-23(10-15)19-7-6-18-21-20-14(3)24(18)22-19/h4-8,15-16H,9-11H2,1-3H3
InChIKeyAPCPVXLEBFGEBT-UHFFFAOYSA-N
XLogP1.70
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 138988596
3-methyl-6-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 97253244
N,3-dimethyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126921210
3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
CID 172906372
N-cyclohexyl-N-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-amine
CID 126921223
3-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]benzenesulfonamide
CID 133294753
2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 154883789
3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 60520649
N-methyl-N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 136542425
3-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 5308432
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
N,6-dimethyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]pyridazin-3-amine
CID 126921215

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 178201881) is 6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(S(=O)(=O)N2C3CC2CN(c2ccc4nnc(C)n4n2)C3)cc1C.
What is the InChIKey of 6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is APCPVXLEBFGEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-12-4-5-17(8-13(12)2)28(26,27)25-15-9-16(25)11-23(10-15)19-7-6-18-21-20-14(3)24(18)22-19/h4-8,15-16H,9-11H2,1-3H3.
What are the key properties of 6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 398.49 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 178201881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).