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

C14H13BrN4O — CID 62394056

IUPAC3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole
SMILESBrCCc1cn(Cc2cc(-c3ccccc3)on2)nn1
InChIInChI=1S/C14H13BrN4O/c15-7-6-12-9-19(18-16-12)10-13-8-14(20-17-13)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
InChIKeyOGVTYXCTIZWJFZ-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.92
Rot. Bonds5

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

3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole (PubChem CID 62394056) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole
PubChem CID62394056
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole
SMILESBrCCc1cn(Cc2cc(-c3ccccc3)on2)nn1
InChIInChI=1S/C14H13BrN4O/c15-7-6-12-9-19(18-16-12)10-13-8-14(20-17-13)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
InChIKeyOGVTYXCTIZWJFZ-UHFFFAOYSA-N
XLogP2.92
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.92
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 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole?
The IUPAC name of 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole (CID 62394056) is 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole?
The canonical SMILES for 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole is BrCCc1cn(Cc2cc(-c3ccccc3)on2)nn1.
What is the InChIKey of 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole?
The InChIKey is OGVTYXCTIZWJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c15-7-6-12-9-19(18-16-12)10-13-8-14(20-17-13)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2.
What are the key properties of 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole?
3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole has a molecular weight of 333.19 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole is sourced from PubChem (CID 62394056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).