3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one

C5H8BrN3O2 — CID 58011779

IUPAC3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one
SMILESCOCCn1c(Br)n[nH]c1=O
InChIInChI=1S/C5H8BrN3O2/c1-11-3-2-9-4(6)7-8-5(9)10/h2-3H2,1H3,(H,8,10)
InChIKeyKJOXCRLVDJJKPE-UHFFFAOYSA-N
MW222.04 g/mol
LogP-0.02
Rot. Bonds3

About 3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one

3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one (PubChem CID 58011779) has the molecular formula C5H8BrN3O2 and a molecular weight of 222.04 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one
PubChem CID58011779
Molecular FormulaC5H8BrN3O2
Molecular Weight222.04 g/mol
Exact Mass220.98
IUPAC Name3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one
SMILESCOCCn1c(Br)n[nH]c1=O
InChIInChI=1S/C5H8BrN3O2/c1-11-3-2-9-4(6)7-8-5(9)10/h2-3H2,1H3,(H,8,10)
InChIKeyKJOXCRLVDJJKPE-UHFFFAOYSA-N
XLogP-0.02
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one 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 3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one (CID 58011779) is 3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one is COCCn1c(Br)n[nH]c1=O.
What is the InChIKey of 3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is KJOXCRLVDJJKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3O2/c1-11-3-2-9-4(6)7-8-5(9)10/h2-3H2,1H3,(H,8,10).
What are the key properties of 3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one?
3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 222.04 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58011779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).