3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C21H24Cl2N6O — CID 133305149

IUPAC3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClc1cc(Cl)cc(-c2nnc3ccc(NC4CCN(CC5CCOC5)CC4)nn23)c1
InChIInChI=1S/C21H24Cl2N6O/c22-16-9-15(10-17(23)11-16)21-26-25-20-2-1-19(27-29(20)21)24-18-3-6-28(7-4-18)12-14-5-8-30-13-14/h1-2,9-11,14,18H,3-8,12-13H2,(H,24,27)
InChIKeyHIYSYEFVZISOMW-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.01
Rot. Bonds5

About 3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133305149) has the molecular formula C21H24Cl2N6O and a molecular weight of 447.37 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133305149
Molecular FormulaC21H24Cl2N6O
Molecular Weight447.37 g/mol
Exact Mass446.14
IUPAC Name3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClc1cc(Cl)cc(-c2nnc3ccc(NC4CCN(CC5CCOC5)CC4)nn23)c1
InChIInChI=1S/C21H24Cl2N6O/c22-16-9-15(10-17(23)11-16)21-26-25-20-2-1-19(27-29(20)21)24-18-3-6-28(7-4-18)12-14-5-8-30-13-14/h1-2,9-11,14,18H,3-8,12-13H2,(H,24,27)
InChIKeyHIYSYEFVZISOMW-UHFFFAOYSA-N
XLogP4.01
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133453499
1-cyclopropyl-4-[[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pyrrolidin-2-one
CID 133357435
5-[[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-2-one
CID 133286083
3-(3,5-dichlorophenyl)-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 97255572
6-chloro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyrazin-2-amine
CID 133305195
4-bromo-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]pyridin-2-amine
CID 124886630
5-nitro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyridin-2-amine
CID 133305273
3-(3,5-dichlorophenyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133312174
3-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]quinoxalin-2-amine
CID 133305164
6-N-(cyclopropylmethyl)-4-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 124735336
3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133295400
N-[1-(cyclopentylmethyl)piperidin-4-yl]tetrazolo[1,5-b]pyridazin-6-amine
CID 56821952

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133305149) is 3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Clc1cc(Cl)cc(-c2nnc3ccc(NC4CCN(CC5CCOC5)CC4)nn23)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is HIYSYEFVZISOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O/c22-16-9-15(10-17(23)11-16)21-26-25-20-2-1-19(27-29(20)21)24-18-3-6-28(7-4-18)12-14-5-8-30-13-14/h1-2,9-11,14,18H,3-8,12-13H2,(H,24,27).
What are the key properties of 3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 447.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133305149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).