5-(4-chlorophenyl)-2-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

C20H13ClF5N5O2 — CID 129090291

IUPAC5-(4-chlorophenyl)-2-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3c(F)cccc3F)no2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C20H13ClF5N5O2/c21-12-6-4-11(5-7-12)18-28-31(19(32)30(18)9-8-20(24,25)26)10-15-27-17(29-33-15)16-13(22)2-1-3-14(16)23/h1-7H,8-10H2
InChIKeyYYYPBOWVVFLXHY-UHFFFAOYSA-N
MW485.80 g/mol
LogP4.69
Rot. Bonds6

About 5-(4-chlorophenyl)-2-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 129090291) has the molecular formula C20H13ClF5N5O2 and a molecular weight of 485.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID129090291
Molecular FormulaC20H13ClF5N5O2
Molecular Weight485.80 g/mol
Exact Mass485.07
IUPAC Name5-(4-chlorophenyl)-2-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3c(F)cccc3F)no2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C20H13ClF5N5O2/c21-12-6-4-11(5-7-12)18-28-31(19(32)30(18)9-8-20(24,25)26)10-15-27-17(29-33-15)16-13(22)2-1-3-14(16)23/h1-7H,8-10H2
InChIKeyYYYPBOWVVFLXHY-UHFFFAOYSA-N
XLogP4.69
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.80
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-chlorophenyl)-2-[[3-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 129090291) is 5-(4-chlorophenyl)-2-[[3-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is O=c1n(Cc2nc(-c3c(F)cccc3F)no2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is YYYPBOWVVFLXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF5N5O2/c21-12-6-4-11(5-7-12)18-28-31(19(32)30(18)9-8-20(24,25)26)10-15-27-17(29-33-15)16-13(22)2-1-3-14(16)23/h1-7H,8-10H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 485.80 g/mol, XLogP of 4.69, 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-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 129090291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).