2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C19H17F3N2O4S — CID 60524480

IUPAC2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(OCC(F)(F)F)cc3)o2)cc1OC
InChIInChI=1S/C19H17F3N2O4S/c1-25-15-8-5-13(9-16(15)26-2)17-23-24-18(28-17)29-10-12-3-6-14(7-4-12)27-11-19(20,21)22/h3-9H,10-11H2,1-2H3
InChIKeyXCJBEVPWXUTXIM-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.99
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 60524480) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID60524480
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(OCC(F)(F)F)cc3)o2)cc1OC
InChIInChI=1S/C19H17F3N2O4S/c1-25-15-8-5-13(9-16(15)26-2)17-23-24-18(28-17)29-10-12-3-6-14(7-4-12)27-11-19(20,21)22/h3-9H,10-11H2,1-2H3
InChIKeyXCJBEVPWXUTXIM-UHFFFAOYSA-N
XLogP4.99
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
2-(4-methoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 31768026
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-(4-methoxyphenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2579534
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931
2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 70694745
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate
CID 56528909
2-(4-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7644573
2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92645083
2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 16764816
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 60524480) is 2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3ccc(OCC(F)(F)F)cc3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is XCJBEVPWXUTXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-25-15-8-5-13(9-16(15)26-2)17-23-24-18(28-17)29-10-12-3-6-14(7-4-12)27-11-19(20,21)22/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 426.42 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 60524480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).