6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H20FN7 — CID 134806957

IUPAC6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(-c2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)nc1
InChIInChI=1S/C21H20FN7/c22-17-6-7-18(23-14-17)21-25-24-19-8-9-20(26-29(19)21)28-12-10-27(11-13-28)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2
InChIKeyVBHOZPSSWAJUDS-UHFFFAOYSA-N
MW389.44 g/mol
LogP2.65
Rot. Bonds4

About 6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134806957) has the molecular formula C21H20FN7 and a molecular weight of 389.44 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134806957
Molecular FormulaC21H20FN7
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Name6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(-c2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)nc1
InChIInChI=1S/C21H20FN7/c22-17-6-7-18(23-14-17)21-25-24-19-8-9-20(26-29(19)21)28-12-10-27(11-13-28)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2
InChIKeyVBHOZPSSWAJUDS-UHFFFAOYSA-N
XLogP2.65
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 134806957) is 6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine is Fc1ccc(-c2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)nc1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is VBHOZPSSWAJUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7/c22-17-6-7-18(23-14-17)21-25-24-19-8-9-20(26-29(19)21)28-12-10-27(11-13-28)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2.
What are the key properties of 6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 389.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134806957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).