6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C16H16F2N6O2S — CID 42111553

IUPAC6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)nn12
InChIInChI=1S/C16H16F2N6O2S/c1-11-19-20-15-4-5-16(21-24(11)15)22-6-8-23(9-7-22)27(25,26)14-3-2-12(17)10-13(14)18/h2-5,10H,6-9H2,1H3
InChIKeyHSXWJJJBJZMVHJ-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.22
Rot. Bonds3

About 6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 42111553) has the molecular formula C16H16F2N6O2S and a molecular weight of 394.41 g/mol. Its IUPAC name is 6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID42111553
Molecular FormulaC16H16F2N6O2S
Molecular Weight394.41 g/mol
Exact Mass394.10
IUPAC Name6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)nn12
InChIInChI=1S/C16H16F2N6O2S/c1-11-19-20-15-4-5-16(21-24(11)15)22-6-8-23(9-7-22)27(25,26)14-3-2-12(17)10-13(14)18/h2-5,10H,6-9H2,1H3
InChIKeyHSXWJJJBJZMVHJ-UHFFFAOYSA-N
XLogP1.22
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 50947962
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-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 121053085
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56699842
3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488810
1-(2,4-difluorophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 3465215
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50945548
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 56920406
1-(2,4-difluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 19684016
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341372
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334812
3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 869579

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 42111553) is 6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nnc2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)nn12.
What is the InChIKey of 6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is HSXWJJJBJZMVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O2S/c1-11-19-20-15-4-5-16(21-24(11)15)22-6-8-23(9-7-22)27(25,26)14-3-2-12(17)10-13(14)18/h2-5,10H,6-9H2,1H3.
What are the key properties of 6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 394.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 42111553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).