3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C24H28N6OS — CID 31530138

IUPAC3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCc1cccc(CC)c1-n1c(SCc2nc(C(C)(C)C)no2)nnc1-c1cccnc1
InChIInChI=1S/C24H28N6OS/c1-6-16-10-8-11-17(7-2)20(16)30-21(18-12-9-13-25-14-18)27-28-23(30)32-15-19-26-22(29-31-19)24(3,4)5/h8-14H,6-7,15H2,1-5H3
InChIKeyVTXYVKOSZCJOCJ-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.43
Rot. Bonds7

About 3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 31530138) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID31530138
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCc1cccc(CC)c1-n1c(SCc2nc(C(C)(C)C)no2)nnc1-c1cccnc1
InChIInChI=1S/C24H28N6OS/c1-6-16-10-8-11-17(7-2)20(16)30-21(18-12-9-13-25-14-18)27-28-23(30)32-15-19-26-22(29-31-19)24(3,4)5/h8-14H,6-7,15H2,1-5H3
InChIKeyVTXYVKOSZCJOCJ-UHFFFAOYSA-N
XLogP5.43
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-tert-butyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31529792
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4576102
4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7564354
7-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2108273
3-methyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18147404
1-(azepan-1-yl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2596345
[4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971167
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 16526636
3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one
CID 36568357
(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547752
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 16526635
N-cyclohexyl-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3946606

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 31530138) is 3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCc1cccc(CC)c1-n1c(SCc2nc(C(C)(C)C)no2)nnc1-c1cccnc1.
What is the InChIKey of 3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is VTXYVKOSZCJOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-6-16-10-8-11-17(7-2)20(16)30-21(18-12-9-13-25-14-18)27-28-23(30)32-15-19-26-22(29-31-19)24(3,4)5/h8-14H,6-7,15H2,1-5H3.
What are the key properties of 3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 448.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 31530138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).