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

C9H12BrN5O — CID 62394052

IUPAC2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C9H12BrN5O/c1-2-8-12-13-9(16-8)6-15-5-7(3-4-10)11-14-15/h5H,2-4,6H2,1H3
InChIKeyZABOPEUGYBDWJW-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.21
Rot. Bonds5

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

2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole (PubChem CID 62394052) has the molecular formula C9H12BrN5O and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
PubChem CID62394052
Molecular FormulaC9H12BrN5O
Molecular Weight286.13 g/mol
Exact Mass285.02
IUPAC Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C9H12BrN5O/c1-2-8-12-13-9(16-8)6-15-5-7(3-4-10)11-14-15/h5H,2-4,6H2,1H3
InChIKeyZABOPEUGYBDWJW-UHFFFAOYSA-N
XLogP1.21
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.21
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 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole (CID 62394052) is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole is CCc1nnc(Cn2cc(CCBr)nn2)o1.
What is the InChIKey of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole?
The InChIKey is ZABOPEUGYBDWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5O/c1-2-8-12-13-9(16-8)6-15-5-7(3-4-10)11-14-15/h5H,2-4,6H2,1H3.
What are the key properties of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole?
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole has a molecular weight of 286.13 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole is sourced from PubChem (CID 62394052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).