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

C13H12BrN5O — CID 81449374

IUPAC3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
SMILESCC(Br)c1cn(Cc2noc(-c3ccccc3)n2)nn1
InChIInChI=1S/C13H12BrN5O/c1-9(14)11-7-19(18-16-11)8-12-15-13(20-17-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyXISWAHKKLLDKKE-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.83
Rot. Bonds4

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

3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 81449374) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID81449374
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC Name3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
SMILESCC(Br)c1cn(Cc2noc(-c3ccccc3)n2)nn1
InChIInChI=1S/C13H12BrN5O/c1-9(14)11-7-19(18-16-11)8-12-15-13(20-17-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyXISWAHKKLLDKKE-UHFFFAOYSA-N
XLogP2.83
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole (CID 81449374) is 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole is CC(Br)c1cn(Cc2noc(-c3ccccc3)n2)nn1.
What is the InChIKey of 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is XISWAHKKLLDKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c1-9(14)11-7-19(18-16-11)8-12-15-13(20-17-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3.
What are the key properties of 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 334.18 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 81449374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).