6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C17H17N7O2 — CID 172905849

IUPAC6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESO=[N+]([O-])c1cccc(CN2C3CC2CN(c2ccc4nncn4n2)C3)c1
InChIInChI=1S/C17H17N7O2/c25-24(26)13-3-1-2-12(6-13)8-22-14-7-15(22)10-21(9-14)17-5-4-16-19-18-11-23(16)20-17/h1-6,11,14-15H,7-10H2
InChIKeyICPUOZOJWGIBJQ-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.50
Rot. Bonds4

About 6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 172905849) has the molecular formula C17H17N7O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID172905849
Molecular FormulaC17H17N7O2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESO=[N+]([O-])c1cccc(CN2C3CC2CN(c2ccc4nncn4n2)C3)c1
InChIInChI=1S/C17H17N7O2/c25-24(26)13-3-1-2-12(6-13)8-22-14-7-15(22)10-21(9-14)17-5-4-16-19-18-11-23(16)20-17/h1-6,11,14-15H,7-10H2
InChIKeyICPUOZOJWGIBJQ-UHFFFAOYSA-N
XLogP1.50
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
N-methyl-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanesulfonamide
CID 126920465
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129357972
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide
CID 18558698
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 172905849) is 6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine is O=[N+]([O-])c1cccc(CN2C3CC2CN(c2ccc4nncn4n2)C3)c1.
What is the InChIKey of 6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ICPUOZOJWGIBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2/c25-24(26)13-3-1-2-12(6-13)8-22-14-7-15(22)10-21(9-14)17-5-4-16-19-18-11-23(16)20-17/h1-6,11,14-15H,7-10H2.
What are the key properties of 6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 351.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 172905849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).