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

C11H15BrN4O — CID 62401974

IUPAC2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole
SMILESCC(C)(C)c1cnc(Cn2cc(CBr)nn2)o1
InChIInChI=1S/C11H15BrN4O/c1-11(2,3)9-5-13-10(17-9)7-16-6-8(4-12)14-15-16/h5-6H,4,7H2,1-3H3
InChIKeyQRIHTUBNPVHSIY-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.51
Rot. Bonds3

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

2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole (PubChem CID 62401974) has the molecular formula C11H15BrN4O and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole
PubChem CID62401974
Molecular FormulaC11H15BrN4O
Molecular Weight299.17 g/mol
Exact Mass298.04
IUPAC Name2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole
SMILESCC(C)(C)c1cnc(Cn2cc(CBr)nn2)o1
InChIInChI=1S/C11H15BrN4O/c1-11(2,3)9-5-13-10(17-9)7-16-6-8(4-12)14-15-16/h5-6H,4,7H2,1-3H3
InChIKeyQRIHTUBNPVHSIY-UHFFFAOYSA-N
XLogP2.51
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
The IUPAC name of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole (CID 62401974) is 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole is CC(C)(C)c1cnc(Cn2cc(CBr)nn2)o1.
What is the InChIKey of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
The InChIKey is QRIHTUBNPVHSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O/c1-11(2,3)9-5-13-10(17-9)7-16-6-8(4-12)14-15-16/h5-6H,4,7H2,1-3H3.
What are the key properties of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole has a molecular weight of 299.17 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole is sourced from PubChem (CID 62401974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).