4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile

C18H16N8O — CID 121145982

IUPAC4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1
InChIInChI=1S/C18H16N8O/c19-11-14-1-3-15(4-2-14)18(27)25-9-7-24(8-10-25)16-5-6-17(23-22-16)26-13-20-12-21-26/h1-6,12-13H,7-10H2
InChIKeyVAWJUWAHDLDTAR-UHFFFAOYSA-N
MW360.38 g/mol
LogP0.89
Rot. Bonds3

About 4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile

4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 121145982) has the molecular formula C18H16N8O and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID121145982
Molecular FormulaC18H16N8O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1
InChIInChI=1S/C18H16N8O/c19-11-14-1-3-15(4-2-14)18(27)25-9-7-24(8-10-25)16-5-6-17(23-22-16)26-13-20-12-21-26/h1-6,12-13H,7-10H2
InChIKeyVAWJUWAHDLDTAR-UHFFFAOYSA-N
XLogP0.89
TPSA103.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

phenyl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145824
(4-methoxyphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145829
(4-phenoxyphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121146052
pyridin-3-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 72719875
4-[4-[6-(dimethylamino)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122334084
2H-benzotriazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 72719892
4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122339253
1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121146117
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
(2,4-difluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145840
2-(1,2,4-triazol-1-yl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 72719893
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110420683

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile (CID 121145982) is 4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1.
What is the InChIKey of 4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is VAWJUWAHDLDTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O/c19-11-14-1-3-15(4-2-14)18(27)25-9-7-24(8-10-25)16-5-6-17(23-22-16)26-13-20-12-21-26/h1-6,12-13H,7-10H2.
What are the key properties of 4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 360.38 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 121145982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).