4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde

C13H9FN4O — CID 141191644

IUPAC4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde
SMILESNc1ncnn2c(C=O)cc(-c3cccc(F)c3)c12
InChIInChI=1S/C13H9FN4O/c14-9-3-1-2-8(4-9)11-5-10(6-19)18-12(11)13(15)16-7-17-18/h1-7H,(H2,15,16,17)
InChIKeyJCHSMNWTGHYMQG-UHFFFAOYSA-N
MW256.24 g/mol
LogP1.93
Rot. Bonds2

About 4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde

4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde (PubChem CID 141191644) has the molecular formula C13H9FN4O and a molecular weight of 256.24 g/mol. Its IUPAC name is 4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde.

Molecular Properties

Compound Name4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde
PubChem CID141191644
Molecular FormulaC13H9FN4O
Molecular Weight256.24 g/mol
Exact Mass256.08
IUPAC Name4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde
SMILESNc1ncnn2c(C=O)cc(-c3cccc(F)c3)c12
InChIInChI=1S/C13H9FN4O/c14-9-3-1-2-8(4-9)11-5-10(6-19)18-12(11)13(15)16-7-17-18/h1-7H,(H2,15,16,17)
InChIKeyJCHSMNWTGHYMQG-UHFFFAOYSA-N
XLogP1.93
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde?
The IUPAC name of 4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde (CID 141191644) is 4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde.
What is the SMILES notation for 4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde?
The canonical SMILES for 4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde is Nc1ncnn2c(C=O)cc(-c3cccc(F)c3)c12.
What is the InChIKey of 4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde?
The InChIKey is JCHSMNWTGHYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O/c14-9-3-1-2-8(4-9)11-5-10(6-19)18-12(11)13(15)16-7-17-18/h1-7H,(H2,15,16,17).
What are the key properties of 4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde?
4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde has a molecular weight of 256.24 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde is sourced from PubChem (CID 141191644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).