3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C21H25N5O2 — CID 133488452

IUPAC3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(N3CCCC3c3ccc4c(c3)OCCO4)nn12
InChIInChI=1S/C21H25N5O2/c1-21(2,3)20-23-22-18-8-9-19(24-26(18)20)25-10-4-5-15(25)14-6-7-16-17(13-14)28-12-11-27-16/h6-9,13,15H,4-5,10-12H2,1-3H3
InChIKeyFFBWTOSVTHYPRT-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.53
Rot. Bonds2

About 3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133488452) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133488452
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(N3CCCC3c3ccc4c(c3)OCCO4)nn12
InChIInChI=1S/C21H25N5O2/c1-21(2,3)20-23-22-18-8-9-19(24-26(18)20)25-10-4-5-15(25)14-6-7-16-17(13-14)28-12-11-27-16/h6-9,13,15H,4-5,10-12H2,1-3H3
InChIKeyFFBWTOSVTHYPRT-UHFFFAOYSA-N
XLogP3.53
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 53499803
3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133491971
3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488467
methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate
CID 94023511
3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488719
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine
CID 95264819
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 133488872
6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 51886207
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 122047555
3-tert-butyl-6-(2,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133492502
6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 94032440
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol
CID 133491942

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 133488452) is 3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)(C)c1nnc2ccc(N3CCCC3c3ccc4c(c3)OCCO4)nn12.
What is the InChIKey of 3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FFBWTOSVTHYPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-21(2,3)20-23-22-18-8-9-19(24-26(18)20)25-10-4-5-15(25)14-6-7-16-17(13-14)28-12-11-27-16/h6-9,13,15H,4-5,10-12H2,1-3H3.
What are the key properties of 3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 379.46 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133488452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).