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

C21H27N5O2 — CID 133488719

IUPAC3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(C2CCCN2c2ccc3nnc(C(C)(C)C)n3n2)c(OC)c1
InChIInChI=1S/C21H27N5O2/c1-21(2,3)20-23-22-18-10-11-19(24-26(18)20)25-12-6-7-16(25)15-9-8-14(27-4)13-17(15)28-5/h8-11,13,16H,6-7,12H2,1-5H3
InChIKeyWPTZPBXIEFLULC-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.78
Rot. Bonds4

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

3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133488719) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133488719
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(C2CCCN2c2ccc3nnc(C(C)(C)C)n3n2)c(OC)c1
InChIInChI=1S/C21H27N5O2/c1-21(2,3)20-23-22-18-10-11-19(24-26(18)20)25-12-6-7-16(25)15-9-8-14(27-4)13-17(15)28-5/h8-11,13,16H,6-7,12H2,1-5H3
InChIKeyWPTZPBXIEFLULC-UHFFFAOYSA-N
XLogP3.78
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
4-chloro-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 51131874
3-cyclopropyl-6-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133333569
4-chloro-2-cyclopropyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyrimidine
CID 133432242
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
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,N-dimethylpyrrolidine-2-carboxamide
CID 133488872
5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 124890486
6-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133272292
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 125140665

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 133488719) is 3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(C2CCCN2c2ccc3nnc(C(C)(C)C)n3n2)c(OC)c1.
What is the InChIKey of 3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WPTZPBXIEFLULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-21(2,3)20-23-22-18-10-11-19(24-26(18)20)25-12-6-7-16(25)15-9-8-14(27-4)13-17(15)28-5/h8-11,13,16H,6-7,12H2,1-5H3.
What are the key properties of 3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-tert-butyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 381.48 g/mol, XLogP of 3.78, 4 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-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133488719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).