2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

C16H15F3N4O2S — CID 55866775

IUPAC2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)o1
InChIInChI=1S/C16H15F3N4O2S/c1-15(2,3)13-21-22-14(24-13)26-8-11-20-12(23-25-11)9-4-6-10(7-5-9)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyAPEXEYZTVYVLPH-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.73
Rot. Bonds4

About 2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 55866775) has the molecular formula C16H15F3N4O2S and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID55866775
Molecular FormulaC16H15F3N4O2S
Molecular Weight384.38 g/mol
Exact Mass384.09
IUPAC Name2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)o1
InChIInChI=1S/C16H15F3N4O2S/c1-15(2,3)13-21-22-14(24-13)26-8-11-20-12(23-25-11)9-4-6-10(7-5-9)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyAPEXEYZTVYVLPH-UHFFFAOYSA-N
XLogP4.73
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-fluorophenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55530125
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 43050983
2-(3,5-dimethylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46691356
3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2726201
N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 32656953
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32656314
5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32617160
6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 46517024
2-[[5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 32654171
5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32654652
5-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46517084
2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8528974

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 55866775) is 2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is CC(C)(C)c1nnc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)o1.
What is the InChIKey of 2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is APEXEYZTVYVLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S/c1-15(2,3)13-21-22-14(24-13)26-8-11-20-12(23-25-11)9-4-6-10(7-5-9)16(17,18)19/h4-7H,8H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 384.38 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55866775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).