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

C13H11BrN4O — CID 55071824

IUPAC2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESBrCc1cn(Cc2ncc(-c3ccccc3)o2)nn1
InChIInChI=1S/C13H11BrN4O/c14-6-11-8-18(17-16-11)9-13-15-7-12(19-13)10-4-2-1-3-5-10/h1-5,7-8H,6,9H2
InChIKeyACTKNSASIZRFKC-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.88
Rot. Bonds4

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

2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole (PubChem CID 55071824) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole
PubChem CID55071824
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESBrCc1cn(Cc2ncc(-c3ccccc3)o2)nn1
InChIInChI=1S/C13H11BrN4O/c14-6-11-8-18(17-16-11)9-13-15-7-12(19-13)10-4-2-1-3-5-10/h1-5,7-8H,6,9H2
InChIKeyACTKNSASIZRFKC-UHFFFAOYSA-N
XLogP2.88
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.88
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-phenyl-1,3-oxazole?
The IUPAC name of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole (CID 55071824) is 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole is BrCc1cn(Cc2ncc(-c3ccccc3)o2)nn1.
What is the InChIKey of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole?
The InChIKey is ACTKNSASIZRFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c14-6-11-8-18(17-16-11)9-13-15-7-12(19-13)10-4-2-1-3-5-10/h1-5,7-8H,6,9H2.
What are the key properties of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole?
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole has a molecular weight of 319.16 g/mol, XLogP of 2.88, 4 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-phenyl-1,3-oxazole is sourced from PubChem (CID 55071824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).