6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

C21H12F3N5 — CID 59320421

IUPAC6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILESFc1cccc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C21H12F3N5/c22-16-5-1-3-14(12-16)18-8-9-19-26-27-20(29(19)28-18)21(23,24)15-6-7-17-13(11-15)4-2-10-25-17/h1-12H
InChIKeyOGRQLOQSXWOVMT-UHFFFAOYSA-N
MW391.36 g/mol
LogP4.62
Rot. Bonds3

About 6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (PubChem CID 59320421) has the molecular formula C21H12F3N5 and a molecular weight of 391.36 g/mol. Its IUPAC name is 6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
PubChem CID59320421
Molecular FormulaC21H12F3N5
Molecular Weight391.36 g/mol
Exact Mass391.10
IUPAC Name6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILESFc1cccc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C21H12F3N5/c22-16-5-1-3-14(12-16)18-8-9-19-26-27-20(29(19)28-18)21(23,24)15-6-7-17-13(11-15)4-2-10-25-17/h1-12H
InChIKeyOGRQLOQSXWOVMT-UHFFFAOYSA-N
XLogP4.62
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 59320399
4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
CID 59320375
6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 177380762
6-[difluoro([1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
CID 122662910
6-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butan-2-yl]quinoline
CID 163519216
3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
CID 59320401
6-[[6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 24965874
3-chloro-6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67524771
3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline
CID 89271555
CID 145093146
CID 145093146
3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one
CID 91808138
[4-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanamine
CID 59320374

Frequently Asked Questions

What is the IUPAC name of 6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (CID 59320421) is 6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.
What is the SMILES notation for 6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is Fc1cccc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)c1.
What is the InChIKey of 6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The InChIKey is OGRQLOQSXWOVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N5/c22-16-5-1-3-14(12-16)18-8-9-19-26-27-20(29(19)28-18)21(23,24)15-6-7-17-13(11-15)4-2-10-25-17/h1-12H.
What are the key properties of 6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline has a molecular weight of 391.36 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is sourced from PubChem (CID 59320421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).