5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole

C23H16F2N6OS — CID 47023408

IUPAC5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1nc(-c2ccncc2)no1
InChIInChI=1S/C23H16F2N6OS/c1-14(22-27-20(30-32-22)15-9-11-26-12-10-15)33-23-29-28-21(16-5-3-2-4-6-16)31(23)19-8-7-17(24)13-18(19)25/h2-14H,1H3
InChIKeyLSSYOKNEJAOQBA-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.51
Rot. Bonds6

About 5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 47023408) has the molecular formula C23H16F2N6OS and a molecular weight of 462.49 g/mol. Its IUPAC name is 5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID47023408
Molecular FormulaC23H16F2N6OS
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1nc(-c2ccncc2)no1
InChIInChI=1S/C23H16F2N6OS/c1-14(22-27-20(30-32-22)15-9-11-26-12-10-15)33-23-29-28-21(16-5-3-2-4-6-16)31(23)19-8-7-17(24)13-18(19)25/h2-14H,1H3
InChIKeyLSSYOKNEJAOQBA-UHFFFAOYSA-N
XLogP5.51
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(2,4-difluorophenyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 75863016
3-phenyl-5-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 51289432
3-(2,4-dichlorophenyl)-5-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 55443370
4-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 3680014
5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 42888840
5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 55530401
5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 55441862
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 8873789
5-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 51259778
5-[(1S)-1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 35163510
3-phenyl-5-[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 75852445
3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 78900452

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 47023408) is 5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole is CC(Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1nc(-c2ccncc2)no1.
What is the InChIKey of 5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is LSSYOKNEJAOQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6OS/c1-14(22-27-20(30-32-22)15-9-11-26-12-10-15)33-23-29-28-21(16-5-3-2-4-6-16)31(23)19-8-7-17(24)13-18(19)25/h2-14H,1H3.
What are the key properties of 5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 462.49 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 47023408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).