N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C24H26FN7 — CID 52744781

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccccc1-c1nnc2ccc(NCCN3CCN(Cc4ccccc4)CC3)nn12
InChIInChI=1S/C24H26FN7/c25-21-9-5-4-8-20(21)24-28-27-23-11-10-22(29-32(23)24)26-12-13-30-14-16-31(17-15-30)18-19-6-2-1-3-7-19/h1-11H,12-18H2,(H,26,29)
InChIKeyZHYOZAHURHYFAH-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.16
Rot. Bonds7

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 52744781) has the molecular formula C24H26FN7 and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID52744781
Molecular FormulaC24H26FN7
Molecular Weight431.52 g/mol
Exact Mass431.22
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccccc1-c1nnc2ccc(NCCN3CCN(Cc4ccccc4)CC3)nn12
InChIInChI=1S/C24H26FN7/c25-21-9-5-4-8-20(21)24-28-27-23-11-10-22(29-32(23)24)26-12-13-30-14-16-31(17-15-30)18-19-6-2-1-3-7-19/h1-11H,12-18H2,(H,26,29)
InChIKeyZHYOZAHURHYFAH-UHFFFAOYSA-N
XLogP3.16
TPSA61.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 52744781) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Fc1ccccc1-c1nnc2ccc(NCCN3CCN(Cc4ccccc4)CC3)nn12.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ZHYOZAHURHYFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7/c25-21-9-5-4-8-20(21)24-28-27-23-11-10-22(29-32(23)24)26-12-13-30-14-16-31(17-15-30)18-19-6-2-1-3-7-19/h1-11H,12-18H2,(H,26,29).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 431.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 52744781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).