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

C12H17BrN4O — CID 81448660

IUPAC2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole
SMILESCC(Br)c1cn(Cc2ncc(C(C)(C)C)o2)nn1
InChIInChI=1S/C12H17BrN4O/c1-8(13)9-6-17(16-15-9)7-11-14-5-10(18-11)12(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeyRYXOMLJKTSWGNT-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.07
Rot. Bonds3

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

2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole (PubChem CID 81448660) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole
PubChem CID81448660
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole
SMILESCC(Br)c1cn(Cc2ncc(C(C)(C)C)o2)nn1
InChIInChI=1S/C12H17BrN4O/c1-8(13)9-6-17(16-15-9)7-11-14-5-10(18-11)12(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeyRYXOMLJKTSWGNT-UHFFFAOYSA-N
XLogP3.07
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.07
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-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
The IUPAC name of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole (CID 81448660) is 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole is CC(Br)c1cn(Cc2ncc(C(C)(C)C)o2)nn1.
What is the InChIKey of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
The InChIKey is RYXOMLJKTSWGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-8(13)9-6-17(16-15-9)7-11-14-5-10(18-11)12(2,3)4/h5-6,8H,7H2,1-4H3.
What are the key properties of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole?
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole has a molecular weight of 313.20 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3-oxazole is sourced from PubChem (CID 81448660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).