3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C12H16F3N5OS — CID 31530868

IUPAC3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C12H16F3N5OS/c1-6(7-16-8(19-21-7)11(2,3)4)22-10-18-17-9(20(10)5)12(13,14)15/h6H,1-5H3/t6-/m0/s1
InChIKeyYHWXOVJBPXVSBN-LURJTMIESA-N
MW335.36 g/mol
LogP3.37
Rot. Bonds3

About 3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 31530868) has the molecular formula C12H16F3N5OS and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID31530868
Molecular FormulaC12H16F3N5OS
Molecular Weight335.36 g/mol
Exact Mass335.10
IUPAC Name3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C12H16F3N5OS/c1-6(7-16-8(19-21-7)11(2,3)4)22-10-18-17-9(20(10)5)12(13,14)15/h6H,1-5H3/t6-/m0/s1
InChIKeyYHWXOVJBPXVSBN-LURJTMIESA-N
XLogP3.37
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42943634
3-tert-butyl-5-[1-[[5-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55578416
3-tert-butyl-5-[(1R)-1-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 95304857
3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine
CID 55552302
3-tert-butyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634386
5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole
CID 46634440
3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 37332293
3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55550918
3-tert-butyl-5-[(1R)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 31532144
5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole
CID 55544989
N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 42951014
3-tert-butyl-5-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 94020570

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 31530868) is 3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is C[C@H](Sc1nnc(C(F)(F)F)n1C)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is YHWXOVJBPXVSBN-LURJTMIESA-N. The full InChI is InChI=1S/C12H16F3N5OS/c1-6(7-16-8(19-21-7)11(2,3)4)22-10-18-17-9(20(10)5)12(13,14)15/h6H,1-5H3/t6-/m0/s1.
What are the key properties of 3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 335.36 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 31530868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).