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

C12H17BrN4O — CID 55071781

IUPAC2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole
SMILESCC(C)(C)c1cnc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C12H17BrN4O/c1-12(2,3)10-6-14-11(18-10)8-17-7-9(4-5-13)15-16-17/h6-7H,4-5,8H2,1-3H3
InChIKeyJXEAZMMHLNLXQM-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.55
Rot. Bonds4

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

2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole (PubChem CID 55071781) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole
PubChem CID55071781
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole
SMILESCC(C)(C)c1cnc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C12H17BrN4O/c1-12(2,3)10-6-14-11(18-10)8-17-7-9(4-5-13)15-16-17/h6-7H,4-5,8H2,1-3H3
InChIKeyJXEAZMMHLNLXQM-UHFFFAOYSA-N
XLogP2.55
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.55
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-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
The IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole (CID 55071781) is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole is CC(C)(C)c1cnc(Cn2cc(CCBr)nn2)o1.
What is the InChIKey of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
The InChIKey is JXEAZMMHLNLXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-12(2,3)10-6-14-11(18-10)8-17-7-9(4-5-13)15-16-17/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole has a molecular weight of 313.20 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole is sourced from PubChem (CID 55071781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).