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

C11H14I2N4O — CID 70951686

IUPAC3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole
SMILESCC(C)(C)c1cc(-c2n[nH]c(C(C)(I)I)n2)on1
InChIInChI=1S/C11H14I2N4O/c1-10(2,3)7-5-6(18-17-7)8-14-9(16-15-8)11(4,12)13/h5H,1-4H3,(H,14,15,16)
InChIKeyUWULIWJAKBOKCA-UHFFFAOYSA-N
MW472.07 g/mol
LogP3.80
Rot. Bonds2

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

3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole (PubChem CID 70951686) has the molecular formula C11H14I2N4O and a molecular weight of 472.07 g/mol. Its IUPAC name is 3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole
PubChem CID70951686
Molecular FormulaC11H14I2N4O
Molecular Weight472.07 g/mol
Exact Mass471.93
IUPAC Name3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole
SMILESCC(C)(C)c1cc(-c2n[nH]c(C(C)(I)I)n2)on1
InChIInChI=1S/C11H14I2N4O/c1-10(2,3)7-5-6(18-17-7)8-14-9(16-15-8)11(4,12)13/h5H,1-4H3,(H,14,15,16)
InChIKeyUWULIWJAKBOKCA-UHFFFAOYSA-N
XLogP3.80
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.07
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole?
The IUPAC name of 3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole (CID 70951686) is 3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole?
The canonical SMILES for 3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole is CC(C)(C)c1cc(-c2n[nH]c(C(C)(I)I)n2)on1.
What is the InChIKey of 3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole?
The InChIKey is UWULIWJAKBOKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14I2N4O/c1-10(2,3)7-5-6(18-17-7)8-14-9(16-15-8)11(4,12)13/h5H,1-4H3,(H,14,15,16).
What are the key properties of 3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole?
3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole has a molecular weight of 472.07 g/mol, XLogP of 3.80, 2 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-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 70951686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).