5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole

C8H9BrN4O — CID 166559814

IUPAC5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole
SMILESCCc1cc(Cn2ncnc2Br)on1
InChIInChI=1S/C8H9BrN4O/c1-2-6-3-7(14-12-6)4-13-8(9)10-5-11-13/h3,5H,2,4H2,1H3
InChIKeyYKYREQFTJHOLNZ-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.64
Rot. Bonds3

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

5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole (PubChem CID 166559814) has the molecular formula C8H9BrN4O and a molecular weight of 257.09 g/mol. Its IUPAC name is 5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole
PubChem CID166559814
Molecular FormulaC8H9BrN4O
Molecular Weight257.09 g/mol
Exact Mass256.00
IUPAC Name5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole
SMILESCCc1cc(Cn2ncnc2Br)on1
InChIInChI=1S/C8H9BrN4O/c1-2-6-3-7(14-12-6)4-13-8(9)10-5-11-13/h3,5H,2,4H2,1H3
InChIKeyYKYREQFTJHOLNZ-UHFFFAOYSA-N
XLogP1.64
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole?
The IUPAC name of 5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole (CID 166559814) is 5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole.
What is the SMILES notation for 5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole?
The canonical SMILES for 5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole is CCc1cc(Cn2ncnc2Br)on1.
What is the InChIKey of 5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole?
The InChIKey is YKYREQFTJHOLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O/c1-2-6-3-7(14-12-6)4-13-8(9)10-5-11-13/h3,5H,2,4H2,1H3.
What are the key properties of 5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole?
5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole has a molecular weight of 257.09 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-3-ethyl-1,2-oxazole is sourced from PubChem (CID 166559814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).