4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

C6H4BrN3O — CID 176909969

IUPAC4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESO=c1[nH]nc(Br)n2cccc12
InChIInChI=1S/C6H4BrN3O/c7-6-9-8-5(11)4-2-1-3-10(4)6/h1-3H,(H,8,11)
InChIKeyRWHKCTSYSCUPQG-UHFFFAOYSA-N
MW214.02 g/mol
LogP0.79
Rot. Bonds

About 4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 176909969) has the molecular formula C6H4BrN3O and a molecular weight of 214.02 g/mol. Its IUPAC name is 4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID176909969
Molecular FormulaC6H4BrN3O
Molecular Weight214.02 g/mol
Exact Mass212.95
IUPAC Name4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESO=c1[nH]nc(Br)n2cccc12
InChIInChI=1S/C6H4BrN3O/c7-6-9-8-5(11)4-2-1-3-10(4)6/h1-3H,(H,8,11)
InChIKeyRWHKCTSYSCUPQG-UHFFFAOYSA-N
XLogP0.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.02
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 176909969) is 4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is O=c1[nH]nc(Br)n2cccc12.
What is the InChIKey of 4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is RWHKCTSYSCUPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3O/c7-6-9-8-5(11)4-2-1-3-10(4)6/h1-3H,(H,8,11).
What are the key properties of 4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 214.02 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 176909969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).