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

C22H19ClF3N5O2 — CID 129090198

IUPAC5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESCc1ccccc1Cc1noc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)n1
InChIInChI=1S/C22H19ClF3N5O2/c1-14-4-2-3-5-16(14)12-18-27-19(33-29-18)13-31-21(32)30(11-10-22(24,25)26)20(28-31)15-6-8-17(23)9-7-15/h2-9H,10-13H2,1H3
InChIKeyQBQYRUVAXAWYJJ-UHFFFAOYSA-N
MW477.87 g/mol
LogP4.65
Rot. Bonds7

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

5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 129090198) has the molecular formula C22H19ClF3N5O2 and a molecular weight of 477.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID129090198
Molecular FormulaC22H19ClF3N5O2
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC Name5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESCc1ccccc1Cc1noc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)n1
InChIInChI=1S/C22H19ClF3N5O2/c1-14-4-2-3-5-16(14)12-18-27-19(33-29-18)13-31-21(32)30(11-10-22(24,25)26)20(28-31)15-6-8-17(23)9-7-15/h2-9H,10-13H2,1H3
InChIKeyQBQYRUVAXAWYJJ-UHFFFAOYSA-N
XLogP4.65
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)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-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 129090198) is 5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)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-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is Cc1ccccc1Cc1noc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)n1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is QBQYRUVAXAWYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2/c1-14-4-2-3-5-16(14)12-18-27-19(33-29-18)13-31-21(32)30(11-10-22(24,25)26)20(28-31)15-6-8-17(23)9-7-15/h2-9H,10-13H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 477.87 g/mol, XLogP of 4.65, 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-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 129090198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).