3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile

C16H16N6 — CID 176504914

IUPAC3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile
SMILESCC(C)c1cc(NCc2cccc(C#N)c2)c2nncn2n1
InChIInChI=1S/C16H16N6/c1-11(2)14-7-15(16-20-19-10-22(16)21-14)18-9-13-5-3-4-12(6-13)8-17/h3-7,10-11,18H,9H2,1-2H3
InChIKeyHNRUXZSWHXQGSP-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.73
Rot. Bonds4

About 3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile

3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile (PubChem CID 176504914) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile
PubChem CID176504914
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile
SMILESCC(C)c1cc(NCc2cccc(C#N)c2)c2nncn2n1
InChIInChI=1S/C16H16N6/c1-11(2)14-7-15(16-20-19-10-22(16)21-14)18-9-13-5-3-4-12(6-13)8-17/h3-7,10-11,18H,9H2,1-2H3
InChIKeyHNRUXZSWHXQGSP-UHFFFAOYSA-N
XLogP2.73
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile with MolForge

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Related Compounds

3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 133409283
3-[[2-(tetrazol-1-yl)anilino]methyl]benzonitrile
CID 43702183
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-[(2-amino-3-chloroanilino)methyl]benzonitrile
CID 113458616
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513
3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile
CID 79840330
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[(4-amino-2-chloroanilino)methyl]benzonitrile
CID 62312004

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile (CID 176504914) is 3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile is CC(C)c1cc(NCc2cccc(C#N)c2)c2nncn2n1.
What is the InChIKey of 3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile?
The InChIKey is HNRUXZSWHXQGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6/c1-11(2)14-7-15(16-20-19-10-22(16)21-14)18-9-13-5-3-4-12(6-13)8-17/h3-7,10-11,18H,9H2,1-2H3.
What are the key properties of 3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile?
3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile has a molecular weight of 292.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 176504914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).