5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C20H15ClF3N5OS — CID 134035806

IUPAC5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1C)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C20H15ClF3N5OS/c1-11(31-19-27-26-17(29(19)2)14-8-3-4-9-15(14)21)18-25-16(28-30-18)12-6-5-7-13(10-12)20(22,23)24/h3-11H,1-2H3
InChIKeyAQFOZNXKMPYZGR-UHFFFAOYSA-N
MW465.89 g/mol
LogP6.06
Rot. Bonds5

About 5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 134035806) has the molecular formula C20H15ClF3N5OS and a molecular weight of 465.89 g/mol. Its IUPAC name is 5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID134035806
Molecular FormulaC20H15ClF3N5OS
Molecular Weight465.89 g/mol
Exact Mass465.06
IUPAC Name5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1C)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C20H15ClF3N5OS/c1-11(31-19-27-26-17(29(19)2)14-8-3-4-9-15(14)21)18-25-16(28-30-18)12-6-5-7-13(10-12)20(22,23)24/h3-11H,1-2H3
InChIKeyAQFOZNXKMPYZGR-UHFFFAOYSA-N
XLogP6.06
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.89
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 17418061
5-[(1S)-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41044884
5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 43038773
5-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41014241
3-(2,4-dichlorophenyl)-5-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 55443370
(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66264287
2-benzyl-5-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 30256969
3-(2-chlorophenyl)-4-methyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 7690316
5-[1-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55984797
[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate
CID 41014423
N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 134035826
N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63347563

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 134035806) is 5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CC(Sc1nnc(-c2ccccc2Cl)n1C)c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is AQFOZNXKMPYZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5OS/c1-11(31-19-27-26-17(29(19)2)14-8-3-4-9-15(14)21)18-25-16(28-30-18)12-6-5-7-13(10-12)20(22,23)24/h3-11H,1-2H3.
What are the key properties of 5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 465.89 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 134035806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).