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

C21H25N7 — CID 126922513

IUPAC3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNCc4cccc(C#N)c4)C3)nn12
InChIInChI=1S/C21H25N7/c1-21(2,3)20-25-24-18-7-8-19(26-28(18)20)27-13-17(14-27)12-23-11-16-6-4-5-15(9-16)10-22/h4-9,17,23H,11-14H2,1-3H3
InChIKeyMBDNVPWGJUNMRG-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.52
Rot. Bonds5

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

3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile (PubChem CID 126922513) has the molecular formula C21H25N7 and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile
PubChem CID126922513
Molecular FormulaC21H25N7
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNCc4cccc(C#N)c4)C3)nn12
InChIInChI=1S/C21H25N7/c1-21(2,3)20-25-24-18-7-8-19(26-28(18)20)27-13-17(14-27)12-23-11-16-6-4-5-15(9-16)10-22/h4-9,17,23H,11-14H2,1-3H3
InChIKeyMBDNVPWGJUNMRG-UHFFFAOYSA-N
XLogP2.52
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile
CID 126920303
1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine
CID 126922517
3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile
CID 67340657
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine
CID 126922606
3-[[(3-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 107411828
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine
CID 126922482
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide
CID 126922369
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-N-methylacetamide
CID 133492226
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine
CID 126922982
3-[[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methylamino]methyl]benzonitrile
CID 47625903
N-[(3-fluorophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473313

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile (CID 126922513) is 3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile is CC(C)(C)c1nnc2ccc(N3CC(CNCc4cccc(C#N)c4)C3)nn12.
What is the InChIKey of 3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile?
The InChIKey is MBDNVPWGJUNMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7/c1-21(2,3)20-25-24-18-7-8-19(26-28(18)20)27-13-17(14-27)12-23-11-16-6-4-5-15(9-16)10-22/h4-9,17,23H,11-14H2,1-3H3.
What are the key properties of 3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile?
3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile has a molecular weight of 375.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 126922513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).