2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline

C11H7F2N5 — CID 79816625

IUPAC2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESNc1cc(-c2nnc3ccncn23)c(F)cc1F
InChIInChI=1S/C11H7F2N5/c12-7-4-8(13)9(14)3-6(7)11-17-16-10-1-2-15-5-18(10)11/h1-5H,14H2
InChIKeyXMZGBJGUPGBGTB-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.65
Rot. Bonds1

About 2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline

2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (PubChem CID 79816625) has the molecular formula C11H7F2N5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
PubChem CID79816625
Molecular FormulaC11H7F2N5
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESNc1cc(-c2nnc3ccncn23)c(F)cc1F
InChIInChI=1S/C11H7F2N5/c12-7-4-8(13)9(14)3-6(7)11-17-16-10-1-2-15-5-18(10)11/h1-5H,14H2
InChIKeyXMZGBJGUPGBGTB-UHFFFAOYSA-N
XLogP1.65
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 107795299
5-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 79818016
2,4-difluoro-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 54924253
2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 62042603
3-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 79817899
2,4-dimethyl-6-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 79817674
4-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-1,2,5-oxadiazol-3-amine
CID 79817903
4-methyl-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-1,3-thiazol-2-amine
CID 79816810
2-fluoro-5-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline
CID 54924540
4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 62865900
5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2,4-difluoroaniline
CID 60836557
7-chloro-3-(2,4-difluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 113396511

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The IUPAC name of 2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (CID 79816625) is 2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.
What is the SMILES notation for 2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The canonical SMILES for 2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is Nc1cc(-c2nnc3ccncn23)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The InChIKey is XMZGBJGUPGBGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N5/c12-7-4-8(13)9(14)3-6(7)11-17-16-10-1-2-15-5-18(10)11/h1-5H,14H2.
What are the key properties of 2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline has a molecular weight of 247.21 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is sourced from PubChem (CID 79816625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).