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

C7H10BrN3O — CID 20731874

IUPAC5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one
SMILESCCn1nc(Br)n(C2CC2)c1=O
InChIInChI=1S/C7H10BrN3O/c1-2-10-7(12)11(5-3-4-5)6(8)9-10/h5H,2-4H2,1H3
InChIKeyVATYWLWBMNZSCN-UHFFFAOYSA-N
MW232.08 g/mol
LogP1.16
Rot. Bonds2

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

5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one (PubChem CID 20731874) has the molecular formula C7H10BrN3O and a molecular weight of 232.08 g/mol. Its IUPAC name is 5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one
PubChem CID20731874
Molecular FormulaC7H10BrN3O
Molecular Weight232.08 g/mol
Exact Mass231.00
IUPAC Name5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one
SMILESCCn1nc(Br)n(C2CC2)c1=O
InChIInChI=1S/C7H10BrN3O/c1-2-10-7(12)11(5-3-4-5)6(8)9-10/h5H,2-4H2,1H3
InChIKeyVATYWLWBMNZSCN-UHFFFAOYSA-N
XLogP1.16
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one (CID 20731874) is 5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one is CCn1nc(Br)n(C2CC2)c1=O.
What is the InChIKey of 5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one?
The InChIKey is VATYWLWBMNZSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O/c1-2-10-7(12)11(5-3-4-5)6(8)9-10/h5H,2-4H2,1H3.
What are the key properties of 5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one?
5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one has a molecular weight of 232.08 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-cyclopropyl-2-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20731874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).