N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C18H21N7 — CID 133399621

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1ccc(-c2nnc3ccc(NCC4CN5CCN4CC5)nn23)cc1
InChIInChI=1S/C18H21N7/c1-2-4-14(5-3-1)18-21-20-17-7-6-16(22-25(17)18)19-12-15-13-23-8-10-24(15)11-9-23/h1-7,15H,8-13H2,(H,19,22)
InChIKeyYQVHUXXKBUASNE-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.20
Rot. Bonds4

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133399621) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133399621
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1ccc(-c2nnc3ccc(NCC4CN5CCN4CC5)nn23)cc1
InChIInChI=1S/C18H21N7/c1-2-4-14(5-3-1)18-21-20-17-7-6-16(22-25(17)18)19-12-15-13-23-8-10-24(15)11-9-23/h1-7,15H,8-13H2,(H,19,22)
InChIKeyYQVHUXXKBUASNE-UHFFFAOYSA-N
XLogP1.20
TPSA61.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133399621) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is c1ccc(-c2nnc3ccc(NCC4CN5CCN4CC5)nn23)cc1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is YQVHUXXKBUASNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c1-2-4-14(5-3-1)18-21-20-17-7-6-16(22-25(17)18)19-12-15-13-23-8-10-24(15)11-9-23/h1-7,15H,8-13H2,(H,19,22).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 335.42 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133399621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).