3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile

C17H17N7 — CID 126920303

IUPAC3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC2CN(c3ccc4nncn4n3)C2)c1
InChIInChI=1S/C17H17N7/c18-7-13-2-1-3-14(6-13)8-19-9-15-10-23(11-15)17-5-4-16-21-20-12-24(16)22-17/h1-6,12,15,19H,8-11H2
InChIKeyHXSNCFGVYYYWTD-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.22
Rot. Bonds5

About 3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile

3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile (PubChem CID 126920303) has the molecular formula C17H17N7 and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile
PubChem CID126920303
Molecular FormulaC17H17N7
Molecular Weight319.37 g/mol
Exact Mass319.15
IUPAC Name3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC2CN(c3ccc4nncn4n3)C2)c1
InChIInChI=1S/C17H17N7/c18-7-13-2-1-3-14(6-13)8-19-9-15-10-23(11-15)17-5-4-16-21-20-12-24(16)22-17/h1-6,12,15,19H,8-11H2
InChIKeyHXSNCFGVYYYWTD-UHFFFAOYSA-N
XLogP1.22
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile (CID 126920303) is 3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile is N#Cc1cccc(CNCC2CN(c3ccc4nncn4n3)C2)c1.
What is the InChIKey of 3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile?
The InChIKey is HXSNCFGVYYYWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7/c18-7-13-2-1-3-14(6-13)8-19-9-15-10-23(11-15)17-5-4-16-21-20-12-24(16)22-17/h1-6,12,15,19H,8-11H2.
What are the key properties of 3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile?
3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile has a molecular weight of 319.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 126920303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).