2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C17H13F3N2O2S — CID 42973326

IUPAC2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C17H13F3N2O2S/c1-23-14-8-3-2-7-13(14)15-21-22-16(24-15)25-10-11-5-4-6-12(9-11)17(18,19)20/h2-9H,10H2,1H3
InChIKeyVZMQKDHERWXKEX-UHFFFAOYSA-N
MW366.36 g/mol
LogP5.06
Rot. Bonds5

About 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 42973326) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID42973326
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C17H13F3N2O2S/c1-23-14-8-3-2-7-13(14)15-21-22-16(24-15)25-10-11-5-4-6-12(9-11)17(18,19)20/h2-9H,10H2,1H3
InChIKeyVZMQKDHERWXKEX-UHFFFAOYSA-N
XLogP5.06
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 33343001
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4576042
3-(2-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
CID 43936926
2-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60520620
2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 53495036
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 51279943
2-(2-methoxyphenyl)-5-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 112787266
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9484090
2-[(2-methoxyphenyl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 7683141
2-(2-methoxyphenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 42988977
[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32972236
3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3620914

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 42973326) is 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccccc1-c1nnc(SCc2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is VZMQKDHERWXKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-23-14-8-3-2-7-13(14)15-21-22-16(24-15)25-10-11-5-4-6-12(9-11)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 366.36 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 42973326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).