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

C5H6BrN3O — CID 18947673

IUPAC3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Br)n1C1CC1
InChIInChI=1S/C5H6BrN3O/c6-4-7-8-5(10)9(4)3-1-2-3/h3H,1-2H2,(H,8,10)
InChIKeySBXKWTIIUOGPPQ-UHFFFAOYSA-N
MW204.03 g/mol
LogP0.67
Rot. Bonds1

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

3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 18947673) has the molecular formula C5H6BrN3O and a molecular weight of 204.03 g/mol. Its IUPAC name is 3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID18947673
Molecular FormulaC5H6BrN3O
Molecular Weight204.03 g/mol
Exact Mass202.97
IUPAC Name3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Br)n1C1CC1
InChIInChI=1S/C5H6BrN3O/c6-4-7-8-5(10)9(4)3-1-2-3/h3H,1-2H2,(H,8,10)
InChIKeySBXKWTIIUOGPPQ-UHFFFAOYSA-N
XLogP0.67
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.03
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 18947673) is 3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Br)n1C1CC1.
What is the InChIKey of 3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is SBXKWTIIUOGPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O/c6-4-7-8-5(10)9(4)3-1-2-3/h3H,1-2H2,(H,8,10).
What are the key properties of 3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 204.03 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 18947673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).