7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine

C7H4BrN5 — CID 58529898

IUPAC7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILES[C-]#[N+]c1cc2c(N)ncnn2c1Br
InChIInChI=1S/C7H4BrN5/c1-10-4-2-5-7(9)11-3-12-13(5)6(4)8/h2-3H,(H2,9,11,12)
InChIKeyKONDWKWHRVHFDM-UHFFFAOYSA-N
MW238.05 g/mol
LogP1.62
Rot. Bonds

About 7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine

7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529898) has the molecular formula C7H4BrN5 and a molecular weight of 238.05 g/mol. Its IUPAC name is 7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529898
Molecular FormulaC7H4BrN5
Molecular Weight238.05 g/mol
Exact Mass236.97
IUPAC Name7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILES[C-]#[N+]c1cc2c(N)ncnn2c1Br
InChIInChI=1S/C7H4BrN5/c1-10-4-2-5-7(9)11-3-12-13(5)6(4)8/h2-3H,(H2,9,11,12)
InChIKeyKONDWKWHRVHFDM-UHFFFAOYSA-N
XLogP1.62
TPSA60.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529898) is 7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine is [C-]#[N+]c1cc2c(N)ncnn2c1Br.
What is the InChIKey of 7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is KONDWKWHRVHFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN5/c1-10-4-2-5-7(9)11-3-12-13(5)6(4)8/h2-3H,(H2,9,11,12).
What are the key properties of 7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 238.05 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).