6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C6H4BrN3O — CID 135742062

IUPAC6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]cnn2cc(Br)cc12
InChIInChI=1S/C6H4BrN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
InChIKeyISWMRQCCABXILJ-UHFFFAOYSA-N
MW214.02 g/mol
LogP0.79
Rot. Bonds

About 6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 135742062) has the molecular formula C6H4BrN3O and a molecular weight of 214.02 g/mol. Its IUPAC name is 6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID135742062
Molecular FormulaC6H4BrN3O
Molecular Weight214.02 g/mol
Exact Mass212.95
IUPAC Name6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]cnn2cc(Br)cc12
InChIInChI=1S/C6H4BrN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
InChIKeyISWMRQCCABXILJ-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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Related Compounds

(4-Bromo-1H-pyrrol-2-yl)(piperidin-1-yl)methanone
CID 2766365
1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 3240920
4-Bromo-1H-pyrrole-2-carboxamide
CID 15346823
4-bromo-N-methyl-1H-pyrrole-2-carboxamide
CID 2766364
(4-bromo-1-methyl-1H-pyrrol-2-yl)(4-methylpiperazino)methanone
CID 16412761
N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 135457331
5-Bromo-N-methylpyridine-2-carboxamide
CID 22831620
1H,2H-pyrrolo(1,2-a)pyrazin-1-one
CID 15662088
3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135488218
6-Bromopyrrolo[1,2-a]pyrazin-1-ol
CID 84026873
2-Chloro-1H,4H-pyrrolo(2,1-f)(1,2,4)triazin-4-one
CID 135742087
2-Aminopyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 135410170

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 135742062) is 6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1[nH]cnn2cc(Br)cc12.
What is the InChIKey of 6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ISWMRQCCABXILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11).
What are the key properties of 6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-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 6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135742062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).