3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline

C11H8FN5 — CID 79817899

IUPAC3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESNc1cccc(F)c1-c1nnc2ccncn12
InChIInChI=1S/C11H8FN5/c12-7-2-1-3-8(13)10(7)11-16-15-9-4-5-14-6-17(9)11/h1-6H,13H2
InChIKeyZOLXMIRKLWOEKT-UHFFFAOYSA-N
MW229.22 g/mol
LogP1.51
Rot. Bonds1

About 3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline

3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (PubChem CID 79817899) has the molecular formula C11H8FN5 and a molecular weight of 229.22 g/mol. Its IUPAC name is 3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
PubChem CID79817899
Molecular FormulaC11H8FN5
Molecular Weight229.22 g/mol
Exact Mass229.08
IUPAC Name3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESNc1cccc(F)c1-c1nnc2ccncn12
InChIInChI=1S/C11H8FN5/c12-7-2-1-3-8(13)10(7)11-16-15-9-4-5-14-6-17(9)11/h1-6H,13H2
InChIKeyZOLXMIRKLWOEKT-UHFFFAOYSA-N
XLogP1.51
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The IUPAC name of 3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (CID 79817899) is 3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.
What is the SMILES notation for 3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The canonical SMILES for 3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is Nc1cccc(F)c1-c1nnc2ccncn12.
What is the InChIKey of 3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The InChIKey is ZOLXMIRKLWOEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN5/c12-7-2-1-3-8(13)10(7)11-16-15-9-4-5-14-6-17(9)11/h1-6H,13H2.
What are the key properties of 3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline has a molecular weight of 229.22 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is sourced from PubChem (CID 79817899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).