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

C21H17ClF3N5O2 — CID 129090261

IUPAC5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESCc1ccccc1-c1noc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)n1
InChIInChI=1S/C21H17ClF3N5O2/c1-13-4-2-3-5-16(13)18-26-17(32-28-18)12-30-20(31)29(11-10-21(23,24)25)19(27-30)14-6-8-15(22)9-7-14/h2-9H,10-12H2,1H3
InChIKeyTUPGHYLATAHRHZ-UHFFFAOYSA-N
MW463.85 g/mol
LogP4.72
Rot. Bonds6

About 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-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)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 129090261) has the molecular formula C21H17ClF3N5O2 and a molecular weight of 463.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-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)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID129090261
Molecular FormulaC21H17ClF3N5O2
Molecular Weight463.85 g/mol
Exact Mass463.10
IUPAC Name5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESCc1ccccc1-c1noc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)n1
InChIInChI=1S/C21H17ClF3N5O2/c1-13-4-2-3-5-16(13)18-26-17(32-28-18)12-30-20(31)29(11-10-21(23,24)25)19(27-30)14-6-8-15(22)9-7-14/h2-9H,10-12H2,1H3
InChIKeyTUPGHYLATAHRHZ-UHFFFAOYSA-N
XLogP4.72
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.85
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-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)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 129090261) is 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-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)-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)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is Cc1ccccc1-c1noc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)n1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is TUPGHYLATAHRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O2/c1-13-4-2-3-5-16(13)18-26-17(32-28-18)12-30-20(31)29(11-10-21(23,24)25)19(27-30)14-6-8-15(22)9-7-14/h2-9H,10-12H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-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)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 463.85 g/mol, XLogP of 4.72, 6 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)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 129090261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).