5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one

C5H8BrN3O — CID 20731873

IUPAC5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(Br)n(C)c1=O
InChIInChI=1S/C5H8BrN3O/c1-3-9-5(10)8(2)4(6)7-9/h3H2,1-2H3
InChIKeyPLVCVDDZYDARFK-UHFFFAOYSA-N
MW206.04 g/mol
LogP0.36
Rot. Bonds1

About 5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one

5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one (PubChem CID 20731873) has the molecular formula C5H8BrN3O and a molecular weight of 206.04 g/mol. Its IUPAC name is 5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one
PubChem CID20731873
Molecular FormulaC5H8BrN3O
Molecular Weight206.04 g/mol
Exact Mass204.99
IUPAC Name5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(Br)n(C)c1=O
InChIInChI=1S/C5H8BrN3O/c1-3-9-5(10)8(2)4(6)7-9/h3H2,1-2H3
InChIKeyPLVCVDDZYDARFK-UHFFFAOYSA-N
XLogP0.36
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.04
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one (CID 20731873) is 5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one is CCn1nc(Br)n(C)c1=O.
What is the InChIKey of 5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one?
The InChIKey is PLVCVDDZYDARFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3O/c1-3-9-5(10)8(2)4(6)7-9/h3H2,1-2H3.
What are the key properties of 5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one?
5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one has a molecular weight of 206.04 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethyl-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20731873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).