3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C18H19N5O3 — CID 166257604

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOC1CCC1N(C)c1ccc2nnc(-c3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C18H19N5O3/c1-22(12-4-6-13(12)24-2)17-8-7-16-19-20-18(23(16)21-17)11-3-5-14-15(9-11)26-10-25-14/h3,5,7-9,12-13H,4,6,10H2,1-2H3
InChIKeyVPMYQYXAGYXKAI-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.13
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 166257604) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID166257604
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOC1CCC1N(C)c1ccc2nnc(-c3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C18H19N5O3/c1-22(12-4-6-13(12)24-2)17-8-7-16-19-20-18(23(16)21-17)11-3-5-14-15(9-11)26-10-25-14/h3,5,7-9,12-13H,4,6,10H2,1-2H3
InChIKeyVPMYQYXAGYXKAI-UHFFFAOYSA-N
XLogP2.13
TPSA74.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 166257604) is 3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COC1CCC1N(C)c1ccc2nnc(-c3ccc4c(c3)OCO4)n2n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is VPMYQYXAGYXKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-22(12-4-6-13(12)24-2)17-8-7-16-19-20-18(23(16)21-17)11-3-5-14-15(9-11)26-10-25-14/h3,5,7-9,12-13H,4,6,10H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 353.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2-methoxycyclobutyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 166257604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).