1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea

C20H16ClFN6O2 — CID 42109961

IUPAC1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea
SMILESO=C(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClFN6O2/c21-14-4-6-16(7-5-14)24-20(29)23-10-11-30-18-9-8-17-25-26-19(28(17)27-18)13-2-1-3-15(22)12-13/h1-9,12H,10-11H2,(H2,23,24,29)
InChIKeyQHTKQXSSOQDHIS-UHFFFAOYSA-N
MW426.84 g/mol
LogP3.78
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea

1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea (PubChem CID 42109961) has the molecular formula C20H16ClFN6O2 and a molecular weight of 426.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea
PubChem CID42109961
Molecular FormulaC20H16ClFN6O2
Molecular Weight426.84 g/mol
Exact Mass426.10
IUPAC Name1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea
SMILESO=C(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClFN6O2/c21-14-4-6-16(7-5-14)24-20(29)23-10-11-30-18-9-8-17-25-26-19(28(17)27-18)13-2-1-3-15(22)12-13/h1-9,12H,10-11H2,(H2,23,24,29)
InChIKeyQHTKQXSSOQDHIS-UHFFFAOYSA-N
XLogP3.78
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea
CID 42109959
4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 121058105
1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide
CID 121058112
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]-6-oxo-3H-pyridazine-3-carboxamide
CID 75118793
N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-propylthiadiazole-5-carboxamide
CID 121058107
3,4-difluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109267
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-fluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109264
2-(2,4-difluorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059403
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea (CID 42109961) is 1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea is O=C(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea?
The InChIKey is QHTKQXSSOQDHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6O2/c21-14-4-6-16(7-5-14)24-20(29)23-10-11-30-18-9-8-17-25-26-19(28(17)27-18)13-2-1-3-15(22)12-13/h1-9,12H,10-11H2,(H2,23,24,29).
What are the key properties of 1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea?
1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea has a molecular weight of 426.84 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea is sourced from PubChem (CID 42109961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).