6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C17H18FN5 — CID 20877999

IUPAC6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(-c2nnc3ccc(N4CCCCCC4)nn23)cc1
InChIInChI=1S/C17H18FN5/c18-14-7-5-13(6-8-14)17-20-19-15-9-10-16(21-23(15)17)22-11-3-1-2-4-12-22/h5-10H,1-4,11-12H2
InChIKeyDWBLZKBURAURMI-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.31
Rot. Bonds2

About 6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 20877999) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID20877999
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(-c2nnc3ccc(N4CCCCCC4)nn23)cc1
InChIInChI=1S/C17H18FN5/c18-14-7-5-13(6-8-14)17-20-19-15-9-10-16(21-23(15)17)22-11-3-1-2-4-12-22/h5-10H,1-4,11-12H2
InChIKeyDWBLZKBURAURMI-UHFFFAOYSA-N
XLogP3.31
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-6-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo(4,3-b)pyridazine
CID 107950
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 10361208
1,2,4-Triazolo(3,4-a)phthalazine, 3-phenyl-6-(1-pyrrolidinyl)-
CID 3071185
1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-dimethyl-3-phenyl-
CID 3071194
1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-diethyl-3-phenyl-
CID 3071195
1,2,4-Triazolo(3,4-a)phthalazine, 3-phenyl-6-(1-piperidinyl)-
CID 3071196
1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N-ethyl-N-methyl-3-phenyl-
CID 3071198
Akt-l-1
CID 10271028
N-(4-methylbenzyl)-3-phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 2727469
3-Phenyl-6-(4-morpholinyl)-(1,2,4)triazolo(4,3-b)pyridazine
CID 1505512
6-Chloro-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 911462
Pyrazolo[1,5-a]-1,3,5-triazine, 13-4
CID 42618210

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 20877999) is 6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is Fc1ccc(-c2nnc3ccc(N4CCCCCC4)nn23)cc1.
What is the InChIKey of 6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is DWBLZKBURAURMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c18-14-7-5-13(6-8-14)17-20-19-15-9-10-16(21-23(15)17)22-11-3-1-2-4-12-22/h5-10H,1-4,11-12H2.
What are the key properties of 6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 311.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 20877999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).