5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline

C12H8BrFN4 — CID 65348184

IUPAC5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline
SMILESNc1cc(-c2nnc3ccc(Br)cn23)ccc1F
InChIInChI=1S/C12H8BrFN4/c13-8-2-4-11-16-17-12(18(11)6-8)7-1-3-9(14)10(15)5-7/h1-6H,15H2
InChIKeyXRZOBEWKGADWEV-UHFFFAOYSA-N
MW307.13 g/mol
LogP2.88
Rot. Bonds1

About 5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline

5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline (PubChem CID 65348184) has the molecular formula C12H8BrFN4 and a molecular weight of 307.13 g/mol. Its IUPAC name is 5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline.

Molecular Properties

Compound Name5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline
PubChem CID65348184
Molecular FormulaC12H8BrFN4
Molecular Weight307.13 g/mol
Exact Mass305.99
IUPAC Name5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline
SMILESNc1cc(-c2nnc3ccc(Br)cn23)ccc1F
InChIInChI=1S/C12H8BrFN4/c13-8-2-4-11-16-17-12(18(11)6-8)7-1-3-9(14)10(15)5-7/h1-6H,15H2
InChIKeyXRZOBEWKGADWEV-UHFFFAOYSA-N
XLogP2.88
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline?
The IUPAC name of 5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline (CID 65348184) is 5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline.
What is the SMILES notation for 5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline?
The canonical SMILES for 5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline is Nc1cc(-c2nnc3ccc(Br)cn23)ccc1F.
What is the InChIKey of 5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline?
The InChIKey is XRZOBEWKGADWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN4/c13-8-2-4-11-16-17-12(18(11)6-8)7-1-3-9(14)10(15)5-7/h1-6H,15H2.
What are the key properties of 5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline?
5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline has a molecular weight of 307.13 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-fluoroaniline is sourced from PubChem (CID 65348184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).