3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C20H25FN6O2S — CID 133488810

IUPAC3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nn12
InChIInChI=1S/C20H25FN6O2S/c1-20(2,3)19-23-22-17-9-10-18(24-27(17)19)25-11-4-12-26(14-13-25)30(28,29)16-7-5-15(21)6-8-16/h5-10H,4,11-14H2,1-3H3
InChIKeyLRTBVGIKGWVSTJ-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.46
Rot. Bonds3

About 3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133488810) has the molecular formula C20H25FN6O2S and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133488810
Molecular FormulaC20H25FN6O2S
Molecular Weight432.53 g/mol
Exact Mass432.17
IUPAC Name3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nn12
InChIInChI=1S/C20H25FN6O2S/c1-20(2,3)19-23-22-17-9-10-18(24-27(17)19)25-11-4-12-26(14-13-25)30(28,29)16-7-5-15(21)6-8-16/h5-10H,4,11-14H2,1-3H3
InChIKeyLRTBVGIKGWVSTJ-UHFFFAOYSA-N
XLogP2.46
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 138988530
3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133489615
6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 42111553
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489059
6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 139028168
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
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 133489859
1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
3-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 29131696
[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 133488313
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-N-methylacetamide
CID 133492226

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 133488810) is 3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)(C)c1nnc2ccc(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nn12.
What is the InChIKey of 3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is LRTBVGIKGWVSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2S/c1-20(2,3)19-23-22-17-9-10-18(24-27(17)19)25-11-4-12-26(14-13-25)30(28,29)16-7-5-15(21)6-8-16/h5-10H,4,11-14H2,1-3H3.
What are the key properties of 3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 432.53 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133488810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).