2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol

C21H27N5O — CID 133491942

IUPAC2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol
SMILESCC(C)(C)c1nnc2ccc(N3CCCC3CC(O)c3ccccc3)nn12
InChIInChI=1S/C21H27N5O/c1-21(2,3)20-23-22-18-11-12-19(24-26(18)20)25-13-7-10-16(25)14-17(27)15-8-5-4-6-9-15/h4-6,8-9,11-12,16-17,27H,7,10,13-14H2,1-3H3
InChIKeyPNKXFZZJWMBZHC-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.51
Rot. Bonds4

About 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol

2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol (PubChem CID 133491942) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol
PubChem CID133491942
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol
SMILESCC(C)(C)c1nnc2ccc(N3CCCC3CC(O)c3ccccc3)nn12
InChIInChI=1S/C21H27N5O/c1-21(2,3)20-23-22-18-11-12-19(24-26(18)20)25-13-7-10-16(25)14-17(27)15-8-5-4-6-9-15/h4-6,8-9,11-12,16-17,27H,7,10,13-14H2,1-3H3
InChIKeyPNKXFZZJWMBZHC-UHFFFAOYSA-N
XLogP3.51
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488467
3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133491971
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 133488872
3-tert-butyl-6-(2,3-dimethylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133492502
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-phenylpiperidine-3-carboxamide
CID 133488886
3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488719
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
6-(2-azabicyclo[2.2.1]heptan-2-yl)-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133490229
[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-2-yl]methanamine
CID 106950588
3-methyl-6-[(2R)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 166303869
(1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol
CID 99775600
4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methylmorpholine
CID 133489518

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol?
The IUPAC name of 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol (CID 133491942) is 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol.
What is the SMILES notation for 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol?
The canonical SMILES for 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol is CC(C)(C)c1nnc2ccc(N3CCCC3CC(O)c3ccccc3)nn12.
What is the InChIKey of 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol?
The InChIKey is PNKXFZZJWMBZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-21(2,3)20-23-22-18-11-12-19(24-26(18)20)25-13-7-10-16(25)14-17(27)15-8-5-4-6-9-15/h4-6,8-9,11-12,16-17,27H,7,10,13-14H2,1-3H3.
What are the key properties of 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol?
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol has a molecular weight of 365.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol is sourced from PubChem (CID 133491942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).