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6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

C20H12ClF3N4O3 — CID 53077357

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccccc2Cl)nn1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C20H12ClF3N4O3/c21-15-4-2-1-3-14(15)16-9-10-18(29)28(26-16)11-17-25-19(27-31-17)12-5-7-13(8-6-12)30-20(22,23)24/h1-10H,11H2
InChIKeyBIGMBWSFCMSHOM-UHFFFAOYSA-N
MW448.79 g/mol
LogP4.56
Rot. Bonds5

About 6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (PubChem CID 53077357) has the molecular formula C20H12ClF3N4O3 and a molecular weight of 448.79 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
PubChem CID53077357
Molecular FormulaC20H12ClF3N4O3
Molecular Weight448.79 g/mol
Exact Mass448.06
IUPAC Name6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccccc2Cl)nn1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C20H12ClF3N4O3/c21-15-4-2-1-3-14(15)16-9-10-18(29)28(26-16)11-17-25-19(27-31-17)12-5-7-13(8-6-12)30-20(22,23)24/h1-10H,11H2
InChIKeyBIGMBWSFCMSHOM-UHFFFAOYSA-N
XLogP4.56
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.79
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (CID 53077357) is 6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is O=c1ccc(-c2ccccc2Cl)nn1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1.
What is the InChIKey of 6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The InChIKey is BIGMBWSFCMSHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O3/c21-15-4-2-1-3-14(15)16-9-10-18(29)28(26-16)11-17-25-19(27-31-17)12-5-7-13(8-6-12)30-20(22,23)24/h1-10H,11H2.
What are the key properties of 6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one has a molecular weight of 448.79 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 53077357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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