5-bromo-3-ethoxy-1H-1,2,4-triazole

C4H6BrN3O — CID 119083138

IUPAC5-bromo-3-ethoxy-1H-1,2,4-triazole
SMILESCCOc1n[nH]c(Br)n1
InChIInChI=1S/C4H6BrN3O/c1-2-9-4-6-3(5)7-8-4/h2H2,1H3,(H,6,7,8)
InChIKeyHBQLUUPMAZMURV-UHFFFAOYSA-N
MW192.02 g/mol
LogP0.97
Rot. Bonds2

About 5-bromo-3-ethoxy-1H-1,2,4-triazole

5-bromo-3-ethoxy-1H-1,2,4-triazole (PubChem CID 119083138) has the molecular formula C4H6BrN3O and a molecular weight of 192.02 g/mol. Its IUPAC name is 5-bromo-3-ethoxy-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-3-ethoxy-1H-1,2,4-triazole
PubChem CID119083138
Molecular FormulaC4H6BrN3O
Molecular Weight192.02 g/mol
Exact Mass190.97
IUPAC Name5-bromo-3-ethoxy-1H-1,2,4-triazole
SMILESCCOc1n[nH]c(Br)n1
InChIInChI=1S/C4H6BrN3O/c1-2-9-4-6-3(5)7-8-4/h2H2,1H3,(H,6,7,8)
InChIKeyHBQLUUPMAZMURV-UHFFFAOYSA-N
XLogP0.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.02
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethoxy-1H-1,2,4-triazol-3-amine
CID 13045208
3-Bromo-5-methoxy-1H-1,2,4-triazole
CID 56737790
3-Bromo-5-isopropoxy-1h-1,2,4-triazole
CID 129743120
Potassium 3-propoxy-1H-1,2,4-triazol-5-olate
CID 138394312
3-propoxy-1H-1,2,4-triazol-5-amine
CID 20307918
3-butoxy-1H-1,2,4-triazol-5-amine
CID 20307921
3-ethoxy-5-iodo-1H-1,2,4-triazole
CID 155409207

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethoxy-1H-1,2,4-triazole?
The IUPAC name of 5-bromo-3-ethoxy-1H-1,2,4-triazole (CID 119083138) is 5-bromo-3-ethoxy-1H-1,2,4-triazole.
What is the SMILES notation for 5-bromo-3-ethoxy-1H-1,2,4-triazole?
The canonical SMILES for 5-bromo-3-ethoxy-1H-1,2,4-triazole is CCOc1n[nH]c(Br)n1.
What is the InChIKey of 5-bromo-3-ethoxy-1H-1,2,4-triazole?
The InChIKey is HBQLUUPMAZMURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3O/c1-2-9-4-6-3(5)7-8-4/h2H2,1H3,(H,6,7,8).
What are the key properties of 5-bromo-3-ethoxy-1H-1,2,4-triazole?
5-bromo-3-ethoxy-1H-1,2,4-triazole has a molecular weight of 192.02 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethoxy-1H-1,2,4-triazole is sourced from PubChem (CID 119083138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).