4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

C17H12ClF3N4O2S — CID 169128785

IUPAC4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)ccnn1Cc1nc(CC2SC2c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C17H12ClF3N4O2S/c18-11-5-6-22-25(16(11)26)8-14-23-13(24-27-14)7-12-15(28-12)9-1-3-10(4-2-9)17(19,20)21/h1-6,12,15H,7-8H2
InChIKeyZOSWLTPNOPBZMV-UHFFFAOYSA-N
MW428.82 g/mol
LogP3.75
Rot. Bonds5

About 4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (PubChem CID 169128785) has the molecular formula C17H12ClF3N4O2S and a molecular weight of 428.82 g/mol. Its IUPAC name is 4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
PubChem CID169128785
Molecular FormulaC17H12ClF3N4O2S
Molecular Weight428.82 g/mol
Exact Mass428.03
IUPAC Name4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)ccnn1Cc1nc(CC2SC2c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C17H12ClF3N4O2S/c18-11-5-6-22-25(16(11)26)8-14-23-13(24-27-14)7-12-15(28-12)9-1-3-10(4-2-9)17(19,20)21/h1-6,12,15H,7-8H2
InChIKeyZOSWLTPNOPBZMV-UHFFFAOYSA-N
XLogP3.75
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (CID 169128785) is 4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is O=c1c(Cl)ccnn1Cc1nc(CC2SC2c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The InChIKey is ZOSWLTPNOPBZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2S/c18-11-5-6-22-25(16(11)26)8-14-23-13(24-27-14)7-12-15(28-12)9-1-3-10(4-2-9)17(19,20)21/h1-6,12,15H,7-8H2.
What are the key properties of 4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one has a molecular weight of 428.82 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-[[3-[4-(trifluoromethyl)phenyl]thiiran-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 169128785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).