3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile

C20H22N6O — CID 177019982

IUPAC3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile
SMILESCc1c(N2CCC(Oc3cccc(C#N)c3)CC2)nn2c(C)nnc2c1C
InChIInChI=1S/C20H22N6O/c1-13-14(2)20(24-26-15(3)22-23-19(13)26)25-9-7-17(8-10-25)27-18-6-4-5-16(11-18)12-21/h4-6,11,17H,7-10H2,1-3H3
InChIKeyNTWVPNNXAROLFI-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.97
Rot. Bonds3

About 3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile

3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile (PubChem CID 177019982) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile
PubChem CID177019982
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile
SMILESCc1c(N2CCC(Oc3cccc(C#N)c3)CC2)nn2c(C)nnc2c1C
InChIInChI=1S/C20H22N6O/c1-13-14(2)20(24-26-15(3)22-23-19(13)26)25-9-7-17(8-10-25)27-18-6-4-5-16(11-18)12-21/h4-6,11,17H,7-10H2,1-3H3
InChIKeyNTWVPNNXAROLFI-UHFFFAOYSA-N
XLogP2.97
TPSA79.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile with MolForge

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Related Compounds

3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile
CID 22031328
3-[1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-4-yl]oxybenzonitrile
CID 133294715
3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 118164669
6-[3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 177020044
3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile
CID 111102144
3-(3-hydroxycyclohexyl)oxybenzonitrile
CID 117052718
3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile
CID 86892105
3-[1-[2-(1-hydroxycyclopentyl)acetyl]piperidin-4-yl]oxybenzonitrile
CID 111538092
3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile
CID 129380390
6-[(3S,4R)-4-(3-cyanophenoxy)-3-fluoropiperidin-1-yl]-5-methyl-4-(pyridin-4-ylmethyl)pyridazine-3-carboxamide
CID 174164962
3-piperidin-3-yloxybenzonitrile
CID 22309128
1-methylpiperidin-3-ol;3-(1-methylpiperidin-3-yl)oxybenzonitrile
CID 69045352

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile (CID 177019982) is 3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile is Cc1c(N2CCC(Oc3cccc(C#N)c3)CC2)nn2c(C)nnc2c1C.
What is the InChIKey of 3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is NTWVPNNXAROLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-13-14(2)20(24-26-15(3)22-23-19(13)26)25-9-7-17(8-10-25)27-18-6-4-5-16(11-18)12-21/h4-6,11,17H,7-10H2,1-3H3.
What are the key properties of 3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile?
3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 362.44 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 177019982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).