N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide

C18H14FN7O3 — CID 75118793

IUPACN-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide
SMILESO=C1C=CC(C(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)N=N1
InChIInChI=1S/C18H14FN7O3/c19-12-3-1-2-11(10-12)17-24-22-14-5-7-16(25-26(14)17)29-9-8-20-18(28)13-4-6-15(27)23-21-13/h1-7,10,13H,8-9H2,(H,20,28)
InChIKeyDVDQHZBPPHOUNF-UHFFFAOYSA-N
MW395.35 g/mol
LogP1.34
Rot. Bonds6

About N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide

N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide (PubChem CID 75118793) has the molecular formula C18H14FN7O3 and a molecular weight of 395.35 g/mol. Its IUPAC name is N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide
PubChem CID75118793
Molecular FormulaC18H14FN7O3
Molecular Weight395.35 g/mol
Exact Mass395.11
IUPAC NameN-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide
SMILESO=C1C=CC(C(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)N=N1
InChIInChI=1S/C18H14FN7O3/c19-12-3-1-2-11(10-12)17-24-22-14-5-7-16(25-26(14)17)29-9-8-20-18(28)13-4-6-15(27)23-21-13/h1-7,10,13H,8-9H2,(H,20,28)
InChIKeyDVDQHZBPPHOUNF-UHFFFAOYSA-N
XLogP1.34
TPSA123.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide
CID 121058112
1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea
CID 42109961
4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 121058105
N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-propylthiadiazole-5-carboxamide
CID 121058107
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
CID 121058129
2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
CID 121059394
N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 121059249
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methylpropanamide
CID 42109215
2-fluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109264
N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 25283360
1-(4-fluorophenyl)-3-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea
CID 42109959
2-(2,4-difluorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059403

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide?
The IUPAC name of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide (CID 75118793) is N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide?
The canonical SMILES for N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide is O=C1C=CC(C(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)N=N1.
What is the InChIKey of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide?
The InChIKey is DVDQHZBPPHOUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN7O3/c19-12-3-1-2-11(10-12)17-24-22-14-5-7-16(25-26(14)17)29-9-8-20-18(28)13-4-6-15(27)23-21-13/h1-7,10,13H,8-9H2,(H,20,28).
What are the key properties of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide?
N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide has a molecular weight of 395.35 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide is sourced from PubChem (CID 75118793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).