5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C8H11N5O — CID 62944122

IUPAC5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H11N5O/c1-8(2,3)7-11-6(13-14-7)5-9-4-10-12-5/h4H,1-3H3,(H,9,10,12)
InChIKeyJOUSQAJSGZXCHY-UHFFFAOYSA-N
MW193.21 g/mol
LogP1.15
Rot. Bonds1

About 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 62944122) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID62944122
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H11N5O/c1-8(2,3)7-11-6(13-14-7)5-9-4-10-12-5/h4H,1-3H3,(H,9,10,12)
InChIKeyJOUSQAJSGZXCHY-UHFFFAOYSA-N
XLogP1.15
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 62944122) is 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is CC(C)(C)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is JOUSQAJSGZXCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O/c1-8(2,3)7-11-6(13-14-7)5-9-4-10-12-5/h4H,1-3H3,(H,9,10,12).
What are the key properties of 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 193.21 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 62944122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).