2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one

C16H12ClF3N4O2 — CID 169128871

IUPAC2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)ccnn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIInChI=1S/C16H12ClF3N4O2/c17-11-4-1-10(2-5-11)3-6-13-22-14(26-23-13)9-24-15(25)12(7-8-21-24)16(18,19)20/h1-2,4-5,7-8H,3,6,9H2
InChIKeyFRCWEBABAJHWDH-UHFFFAOYSA-N
MW384.75 g/mol
LogP3.13
Rot. Bonds5

About 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one

2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 169128871) has the molecular formula C16H12ClF3N4O2 and a molecular weight of 384.75 g/mol. Its IUPAC name is 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID169128871
Molecular FormulaC16H12ClF3N4O2
Molecular Weight384.75 g/mol
Exact Mass384.06
IUPAC Name2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)ccnn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIInChI=1S/C16H12ClF3N4O2/c17-11-4-1-10(2-5-11)3-6-13-22-14(26-23-13)9-24-15(25)12(7-8-21-24)16(18,19)20/h1-2,4-5,7-8H,3,6,9H2
InChIKeyFRCWEBABAJHWDH-UHFFFAOYSA-N
XLogP3.13
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one (CID 169128871) is 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one is O=c1c(C(F)(F)F)ccnn1Cc1nc(CCc2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is FRCWEBABAJHWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2/c17-11-4-1-10(2-5-11)3-6-13-22-14(26-23-13)9-24-15(25)12(7-8-21-24)16(18,19)20/h1-2,4-5,7-8H,3,6,9H2.
What are the key properties of 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one?
2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 384.75 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 169128871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).