3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H22Cl2N6 — CID 133295400

IUPAC3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClc1ccc(CN2CCC(Nc3ccc4nnc(C5CC5)n4n3)CC2)cc1Cl
InChIInChI=1S/C20H22Cl2N6/c21-16-4-1-13(11-17(16)22)12-27-9-7-15(8-10-27)23-18-5-6-19-24-25-20(14-2-3-14)28(19)26-18/h1,4-6,11,14-15H,2-3,7-10,12H2,(H,23,26)
InChIKeyGIPCMGCECAXWIL-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.39
Rot. Bonds5

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

3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133295400) has the molecular formula C20H22Cl2N6 and a molecular weight of 417.34 g/mol. Its IUPAC name is 3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133295400
Molecular FormulaC20H22Cl2N6
Molecular Weight417.34 g/mol
Exact Mass416.13
IUPAC Name3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClc1ccc(CN2CCC(Nc3ccc4nnc(C5CC5)n4n3)CC2)cc1Cl
InChIInChI=1S/C20H22Cl2N6/c21-16-4-1-13(11-17(16)22)12-27-9-7-15(8-10-27)23-18-5-6-19-24-25-20(14-2-3-14)28(19)26-18/h1,4-6,11,14-15H,2-3,7-10,12H2,(H,23,26)
InChIKeyGIPCMGCECAXWIL-UHFFFAOYSA-N
XLogP4.39
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
6-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pyridazin-3-amine
CID 59805852
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
3-(3,5-dichlorophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133305149
3-cyclopropyl-N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133294975
N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133387538
4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 122031321
1-[(3,4-dichlorophenyl)methyl]-4-propylpiperidine
CID 144996291
2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]ethanol
CID 10637061
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-methoxyacetamide
CID 86993237
(2R)-2-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119883495
methyl 6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxylate
CID 24855171

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133295400) is 3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Clc1ccc(CN2CCC(Nc3ccc4nnc(C5CC5)n4n3)CC2)cc1Cl.
What is the InChIKey of 3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is GIPCMGCECAXWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6/c21-16-4-1-13(11-17(16)22)12-27-9-7-15(8-10-27)23-18-5-6-19-24-25-20(14-2-3-14)28(19)26-18/h1,4-6,11,14-15H,2-3,7-10,12H2,(H,23,26).
What are the key properties of 3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 417.34 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133295400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).