4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline

C12H8F2N4 — CID 62865900

IUPAC4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
SMILESNc1cc(F)c(F)cc1-c1nnc2ccccn12
InChIInChI=1S/C12H8F2N4/c13-8-5-7(10(15)6-9(8)14)12-17-16-11-3-1-2-4-18(11)12/h1-6H,15H2
InChIKeyPNBVPWQUPXCAOM-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.26
Rot. Bonds1

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

4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline (PubChem CID 62865900) has the molecular formula C12H8F2N4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline.

Molecular Properties

Compound Name4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
PubChem CID62865900
Molecular FormulaC12H8F2N4
Molecular Weight246.22 g/mol
Exact Mass246.07
IUPAC Name4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
SMILESNc1cc(F)c(F)cc1-c1nnc2ccccn12
InChIInChI=1S/C12H8F2N4/c13-8-5-7(10(15)6-9(8)14)12-17-16-11-3-1-2-4-18(11)12/h1-6H,15H2
InChIKeyPNBVPWQUPXCAOM-UHFFFAOYSA-N
XLogP2.26
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 54924253
4-chloro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 24697491
3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 61398971
3-chloro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 63724464
5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-3-amine
CID 63154670
2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4,5-difluoroaniline
CID 79817684
3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 4730548
ethane;3-(2-fluorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 145469042
2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline
CID 55132687
4,5-dimethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-2-amine
CID 24694789
3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenol
CID 71308104
5-fluoro-2-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 79818016

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
The IUPAC name of 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline (CID 62865900) is 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline.
What is the SMILES notation for 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
The canonical SMILES for 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline is Nc1cc(F)c(F)cc1-c1nnc2ccccn12.
What is the InChIKey of 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
The InChIKey is PNBVPWQUPXCAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4/c13-8-5-7(10(15)6-9(8)14)12-17-16-11-3-1-2-4-18(11)12/h1-6H,15H2.
What are the key properties of 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline has a molecular weight of 246.22 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline is sourced from PubChem (CID 62865900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).