2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole

C16H10ClF4N3OS — CID 2795754

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole
SMILESCc1nc(C(F)(F)F)ccc1-c1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C16H10ClF4N3OS/c1-8-9(5-6-13(22-8)16(19,20)21)14-23-24-15(25-14)26-7-10-11(17)3-2-4-12(10)18/h2-6H,7H2,1H3
InChIKeyLPTXZEZIWSFHLT-UHFFFAOYSA-N
MW403.79 g/mol
LogP5.54
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole (PubChem CID 2795754) has the molecular formula C16H10ClF4N3OS and a molecular weight of 403.79 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole
PubChem CID2795754
Molecular FormulaC16H10ClF4N3OS
Molecular Weight403.79 g/mol
Exact Mass403.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole
SMILESCc1nc(C(F)(F)F)ccc1-c1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C16H10ClF4N3OS/c1-8-9(5-6-13(22-8)16(19,20)21)14-23-24-15(25-14)26-7-10-11(17)3-2-4-12(10)18/h2-6H,7H2,1H3
InChIKeyLPTXZEZIWSFHLT-UHFFFAOYSA-N
XLogP5.54
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2281056
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 47132217
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 39534012
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 30475769
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole
CID 7551999
2-(2,4-dichlorophenyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3119544
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1486653
5-[[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione
CID 74925436
2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2961149
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 7810645
2-benzylsulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 562598
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 51348336

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole (CID 2795754) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole is Cc1nc(C(F)(F)F)ccc1-c1nnc(SCc2c(F)cccc2Cl)o1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is LPTXZEZIWSFHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3OS/c1-8-9(5-6-13(22-8)16(19,20)21)14-23-24-15(25-14)26-7-10-11(17)3-2-4-12(10)18/h2-6H,7H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 403.79 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2795754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).