3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C17H21N5OS — CID 47022288

IUPAC3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(SC(C)c3nc(C(C)(C)C)no3)n[nH]2)cc1
InChIInChI=1S/C17H21N5OS/c1-10-6-8-12(9-7-10)13-18-16(21-20-13)24-11(2)14-19-15(22-23-14)17(3,4)5/h6-9,11H,1-5H3,(H,18,20,21)
InChIKeyDBXOFCNKFKMRFC-UHFFFAOYSA-N
MW343.46 g/mol
LogP4.31
Rot. Bonds4

About 3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 47022288) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID47022288
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(SC(C)c3nc(C(C)(C)C)no3)n[nH]2)cc1
InChIInChI=1S/C17H21N5OS/c1-10-6-8-12(9-7-10)13-18-16(21-20-13)24-11(2)14-19-15(22-23-14)17(3,4)5/h6-9,11H,1-5H3,(H,18,20,21)
InChIKeyDBXOFCNKFKMRFC-UHFFFAOYSA-N
XLogP4.31
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 47022288) is 3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is Cc1ccc(-c2nc(SC(C)c3nc(C(C)(C)C)no3)n[nH]2)cc1.
What is the InChIKey of 3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is DBXOFCNKFKMRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-10-6-8-12(9-7-10)13-18-16(21-20-13)24-11(2)14-19-15(22-23-14)17(3,4)5/h6-9,11H,1-5H3,(H,18,20,21).
What are the key properties of 3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 343.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47022288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).