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

C11H8FN5 — CID 43628656

IUPAC4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
SMILESNc1ccc(F)cc1-c1nnc2ncccn12
InChIInChI=1S/C11H8FN5/c12-7-2-3-9(13)8(6-7)10-15-16-11-14-4-1-5-17(10)11/h1-6H,13H2
InChIKeyDULCFEBVYHJUAT-UHFFFAOYSA-N
MW229.22 g/mol
LogP1.51
Rot. Bonds1

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

4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline (PubChem CID 43628656) has the molecular formula C11H8FN5 and a molecular weight of 229.22 g/mol. Its IUPAC name is 4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
PubChem CID43628656
Molecular FormulaC11H8FN5
Molecular Weight229.22 g/mol
Exact Mass229.08
IUPAC Name4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
SMILESNc1ccc(F)cc1-c1nnc2ncccn12
InChIInChI=1S/C11H8FN5/c12-7-2-3-9(13)8(6-7)10-15-16-11-14-4-1-5-17(10)11/h1-6H,13H2
InChIKeyDULCFEBVYHJUAT-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 4-fluoro-2-([1,2,4]triazolo[4,3-a]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

Related Compounds

5-chloro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
CID 43628645
3,4-dimethyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
CID 63021395
2-methyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
CID 43628629
2-nitro-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
CID 60836051
N-(2,4-difluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300473
5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1H-1,2,4-triazol-3-amine
CID 62792686
N-(4-fluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300429
2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine
CID 63795477
5-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 79818016
4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 62865900
4-chloro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 24697491
4-fluoro-2-[1-(3-methyl-2-propan-2-ylbutyl)tetrazol-5-yl]aniline
CID 102907806

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The IUPAC name of 4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline (CID 43628656) is 4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline.
What is the SMILES notation for 4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The canonical SMILES for 4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline is Nc1ccc(F)cc1-c1nnc2ncccn12.
What is the InChIKey of 4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
The InChIKey is DULCFEBVYHJUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN5/c12-7-2-3-9(13)8(6-7)10-15-16-11-14-4-1-5-17(10)11/h1-6H,13H2.
What are the key properties of 4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline?
4-fluoro-2-([1,2,4]triazolo[4,3-a]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 4-fluoro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline is sourced from PubChem (CID 43628656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).