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

C13H20N4O — CID 58057164

IUPAC3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole
SMILESCC(C)(C)c1cc(-c2n[nH]c(C(C)(C)C)n2)on1
InChIInChI=1S/C13H20N4O/c1-12(2,3)9-7-8(18-17-9)10-14-11(16-15-10)13(4,5)6/h7H,1-6H3,(H,14,15,16)
InChIKeyIHCIEMJTWBWNBA-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.05
Rot. Bonds1

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

3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole (PubChem CID 58057164) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole
PubChem CID58057164
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole
SMILESCC(C)(C)c1cc(-c2n[nH]c(C(C)(C)C)n2)on1
InChIInChI=1S/C13H20N4O/c1-12(2,3)9-7-8(18-17-9)10-14-11(16-15-10)13(4,5)6/h7H,1-6H3,(H,14,15,16)
InChIKeyIHCIEMJTWBWNBA-UHFFFAOYSA-N
XLogP3.05
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole?
The IUPAC name of 3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole (CID 58057164) is 3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole.
What is the SMILES notation for 3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole?
The canonical SMILES for 3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole is CC(C)(C)c1cc(-c2n[nH]c(C(C)(C)C)n2)on1.
What is the InChIKey of 3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole?
The InChIKey is IHCIEMJTWBWNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-12(2,3)9-7-8(18-17-9)10-14-11(16-15-10)13(4,5)6/h7H,1-6H3,(H,14,15,16).
What are the key properties of 3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole?
3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole has a molecular weight of 248.33 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole is sourced from PubChem (CID 58057164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).