3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile

C16H15FN6 — CID 166245966

IUPAC3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C16H15FN6/c1-11(9-18)10-22(2)15-7-6-14-19-20-16(23(14)21-15)12-4-3-5-13(17)8-12/h3-8,11H,10H2,1-2H3
InChIKeyRWBLLAJEUBGZEU-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.53
Rot. Bonds4

About 3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile

3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile (PubChem CID 166245966) has the molecular formula C16H15FN6 and a molecular weight of 310.34 g/mol. Its IUPAC name is 3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile
PubChem CID166245966
Molecular FormulaC16H15FN6
Molecular Weight310.34 g/mol
Exact Mass310.13
IUPAC Name3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C16H15FN6/c1-11(9-18)10-22(2)15-7-6-14-19-20-16(23(14)21-15)12-4-3-5-13(17)8-12/h3-8,11H,10H2,1-2H3
InChIKeyRWBLLAJEUBGZEU-UHFFFAOYSA-N
XLogP2.53
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile
CID 166245965
3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 166304644
N-methyl-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133412957
N-(2,2-difluoroethyl)-N'-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N'-dimethylethane-1,2-diamine
CID 99802743
6-[[methyl-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1H-pyridin-2-one
CID 167777764
N-methyl-N-(2-methylpropyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133276822
6-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935679
3-(3-fluorophenyl)-6-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 117139789
2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7118034
N-(3,5-dimethylphenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118038
N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118041
3-chloro-6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67524771

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile (CID 166245966) is 3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)c1ccc2nnc(-c3cccc(F)c3)n2n1.
What is the InChIKey of 3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile?
The InChIKey is RWBLLAJEUBGZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6/c1-11(9-18)10-22(2)15-7-6-14-19-20-16(23(14)21-15)12-4-3-5-13(17)8-12/h3-8,11H,10H2,1-2H3.
What are the key properties of 3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile?
3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile has a molecular weight of 310.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 166245966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).