6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H19ClFN7 — CID 133465575

IUPAC6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccccc1-c1nnc2ccc(N3CCN(Cc4ccc(Cl)cn4)CC3)nn12
InChIInChI=1S/C21H19ClFN7/c22-15-5-6-16(24-13-15)14-28-9-11-29(12-10-28)20-8-7-19-25-26-21(30(19)27-20)17-3-1-2-4-18(17)23/h1-8,13H,9-12,14H2
InChIKeyBTGZZNQYLGCDOD-UHFFFAOYSA-N
MW423.88 g/mol
LogP3.30
Rot. Bonds4

About 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133465575) has the molecular formula C21H19ClFN7 and a molecular weight of 423.88 g/mol. Its IUPAC name is 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133465575
Molecular FormulaC21H19ClFN7
Molecular Weight423.88 g/mol
Exact Mass423.14
IUPAC Name6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccccc1-c1nnc2ccc(N3CCN(Cc4ccc(Cl)cn4)CC3)nn12
InChIInChI=1S/C21H19ClFN7/c22-15-5-6-16(24-13-15)14-28-9-11-29(12-10-28)20-8-7-19-25-26-21(30(19)27-20)17-3-1-2-4-18(17)23/h1-8,13H,9-12,14H2
InChIKeyBTGZZNQYLGCDOD-UHFFFAOYSA-N
XLogP3.30
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133465557
3-(2-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133330921
3-(2-fluorophenyl)-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 47072263
4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 49429611
3-(2-fluorophenyl)-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 127418137
6-[4-(2-chlorophenoxy)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133391043
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
3-(2-fluorophenyl)-6-[4-(oxolan-2-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 127996193
6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43144392
3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 60579337
1-[(5-chloro-2-pyridinyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine
CID 75498823
5-fluoro-2-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
CID 99715538

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133465575) is 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is Fc1ccccc1-c1nnc2ccc(N3CCN(Cc4ccc(Cl)cn4)CC3)nn12.
What is the InChIKey of 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BTGZZNQYLGCDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7/c22-15-5-6-16(24-13-15)14-28-9-11-29(12-10-28)20-8-7-19-25-26-21(30(19)27-20)17-3-1-2-4-18(17)23/h1-8,13H,9-12,14H2.
What are the key properties of 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 423.88 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133465575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).