5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C20H14Cl2F3N5O3 — CID 67410828

IUPAC5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3ccccc3Cl)no2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C20H14Cl2F3N5O3/c21-12-7-5-11(6-8-12)18-27-30(19(32)29(18)9-15(31)20(23,24)25)10-16-26-17(28-33-16)13-3-1-2-4-14(13)22/h1-8,15,31H,9-10H2/t15-/m0/s1
InChIKeyJLVJCHONPFWWHW-HNNXBMFYSA-N
MW500.26 g/mol
LogP4.04
Rot. Bonds6

About 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 67410828) has the molecular formula C20H14Cl2F3N5O3 and a molecular weight of 500.26 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID67410828
Molecular FormulaC20H14Cl2F3N5O3
Molecular Weight500.26 g/mol
Exact Mass499.04
IUPAC Name5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3ccccc3Cl)no2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C20H14Cl2F3N5O3/c21-12-7-5-11(6-8-12)18-27-30(19(32)29(18)9-15(31)20(23,24)25)10-16-26-17(28-33-16)13-3-1-2-4-14(13)22/h1-8,15,31H,9-10H2/t15-/m0/s1
InChIKeyJLVJCHONPFWWHW-HNNXBMFYSA-N
XLogP4.04
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.26
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 67410828) is 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=c1n(Cc2nc(-c3ccccc3Cl)no2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is JLVJCHONPFWWHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N5O3/c21-12-7-5-11(6-8-12)18-27-30(19(32)29(18)9-15(31)20(23,24)25)10-16-26-17(28-33-16)13-3-1-2-4-14(13)22/h1-8,15,31H,9-10H2/t15-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 500.26 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 67410828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).