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

C4H6BrN3O — CID 18947667

IUPAC3-bromo-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Br)n[nH]c1=O
InChIInChI=1S/C4H6BrN3O/c1-2-8-3(5)6-7-4(8)9/h2H2,1H3,(H,7,9)
InChIKeyTYTOBOWMPMOWJG-UHFFFAOYSA-N
MW192.02 g/mol
LogP0.35
Rot. Bonds1

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

3-bromo-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 18947667) has the molecular formula C4H6BrN3O and a molecular weight of 192.02 g/mol. Its IUPAC name is 3-bromo-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-bromo-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID18947667
Molecular FormulaC4H6BrN3O
Molecular Weight192.02 g/mol
Exact Mass190.97
IUPAC Name3-bromo-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Br)n[nH]c1=O
InChIInChI=1S/C4H6BrN3O/c1-2-8-3(5)6-7-4(8)9/h2H2,1H3,(H,7,9)
InChIKeyTYTOBOWMPMOWJG-UHFFFAOYSA-N
XLogP0.35
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.02
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-bromo-4-ethyl-1H-1,2,4-triazol-5-one (CID 18947667) is 3-bromo-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-bromo-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-bromo-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Br)n[nH]c1=O.
What is the InChIKey of 3-bromo-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is TYTOBOWMPMOWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3O/c1-2-8-3(5)6-7-4(8)9/h2H2,1H3,(H,7,9).
What are the key properties of 3-bromo-4-ethyl-1H-1,2,4-triazol-5-one?
3-bromo-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 192.02 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 18947667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).