5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

C22H16ClF6N5O2 — CID 129090153

IUPAC5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C22H16ClF6N5O2/c23-16-6-4-14(5-7-16)19-31-34(20(35)33(19)9-8-21(24,25)26)12-18-30-17(32-36-18)11-13-2-1-3-15(10-13)22(27,28)29/h1-7,10H,8-9,11-12H2
InChIKeyBNXXJALVYOLHRY-UHFFFAOYSA-N
MW531.84 g/mol
LogP5.36
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 129090153) has the molecular formula C22H16ClF6N5O2 and a molecular weight of 531.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID129090153
Molecular FormulaC22H16ClF6N5O2
Molecular Weight531.84 g/mol
Exact Mass531.09
IUPAC Name5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C22H16ClF6N5O2/c23-16-6-4-14(5-7-16)19-31-34(20(35)33(19)9-8-21(24,25)26)12-18-30-17(32-36-18)11-13-2-1-3-15(10-13)22(27,28)29/h1-7,10H,8-9,11-12H2
InChIKeyBNXXJALVYOLHRY-UHFFFAOYSA-N
XLogP5.36
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.84
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 129090153) is 5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is O=c1n(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is BNXXJALVYOLHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF6N5O2/c23-16-6-4-14(5-7-16)19-31-34(20(35)33(19)9-8-21(24,25)26)12-18-30-17(32-36-18)11-13-2-1-3-15(10-13)22(27,28)29/h1-7,10H,8-9,11-12H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 531.84 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 129090153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).