3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C18H22ClN5O — CID 133488780

IUPAC3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(CCOc1cccc(Cl)c1)c1ccc2nnc(C(C)(C)C)n2n1
InChIInChI=1S/C18H22ClN5O/c1-18(2,3)17-21-20-15-8-9-16(22-24(15)17)23(4)10-11-25-14-7-5-6-13(19)12-14/h5-9,12H,10-11H2,1-4H3
InChIKeyYKMMMGWCZDSAPZ-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.59
Rot. Bonds5

About 3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133488780) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133488780
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(CCOc1cccc(Cl)c1)c1ccc2nnc(C(C)(C)C)n2n1
InChIInChI=1S/C18H22ClN5O/c1-18(2,3)17-21-20-15-8-9-16(22-24(15)17)23(4)10-11-25-14-7-5-6-13(19)12-14/h5-9,12H,10-11H2,1-4H3
InChIKeyYKMMMGWCZDSAPZ-UHFFFAOYSA-N
XLogP3.59
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133488780) is 3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CN(CCOc1cccc(Cl)c1)c1ccc2nnc(C(C)(C)C)n2n1.
What is the InChIKey of 3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is YKMMMGWCZDSAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-18(2,3)17-21-20-15-8-9-16(22-24(15)17)23(4)10-11-25-14-7-5-6-13(19)12-14/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 359.86 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133488780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).