3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C18H17F3N4O2 — CID 15341409

IUPAC3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cccnn1
InChIInChI=1S/C18H17F3N4O2/c1-11-9-13(16-23-17(27-25-16)18(19,20)21)10-12(2)15(11)26-8-4-6-14-5-3-7-22-24-14/h3,5,7,9-10H,4,6,8H2,1-2H3
InChIKeyXKLJJCDWRWXLBE-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.17
Rot. Bonds6

About 3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 15341409) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID15341409
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cccnn1
InChIInChI=1S/C18H17F3N4O2/c1-11-9-13(16-23-17(27-25-16)18(19,20)21)10-12(2)15(11)26-8-4-6-14-5-3-7-22-24-14/h3,5,7,9-10H,4,6,8H2,1-2H3
InChIKeyXKLJJCDWRWXLBE-UHFFFAOYSA-N
XLogP4.17
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

5-Methyl-3-[4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]methoxy]phenyl]-1,2,4-oxadiazole
CID 54752774
US11066396, Example 257
CID 132258094
US11066396, Example 266
CID 132258223
US11066396, Example 263
CID 132258656
6-Methyl-3-[3-[4-(5-trifluoromethyl-1,2,4-oxadiazol-3-yl)-2,6-dimethylphenoxy]-propyl]-pyridine
CID 10091835
3-[3,5-Dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 10088451
3-[4-[3-(6-Fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
CID 10088693
3-[4-[3-(6-Fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 11741376
3-(4-Ethoxyphenyl)-6-[({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]pyridazine
CID 46329557
3-[3,5-Dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 15341407
5-(Difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole
CID 15341408
3-{5-[2-(Benzyloxy)benzyl]-1,2,4-oxadiazol-3-yl}pyridazine
CID 72936251

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 15341409) is 3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cccnn1.
What is the InChIKey of 3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is XKLJJCDWRWXLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-11-9-13(16-23-17(27-25-16)18(19,20)21)10-12(2)15(11)26-8-4-6-14-5-3-7-22-24-14/h3,5,7,9-10H,4,6,8H2,1-2H3.
What are the key properties of 3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 378.35 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 15341409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).