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

C12H8BrFN4 — CID 65347940

IUPAC3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnc3ccc(Br)cn23)c1
InChIInChI=1S/C12H8BrFN4/c13-7-1-4-11-16-17-12(18(11)6-7)9-5-8(15)2-3-10(9)14/h1-6H,15H2
InChIKeyMPMWPOVLLALOCQ-UHFFFAOYSA-N
MW307.13 g/mol
LogP2.88
Rot. Bonds1

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

3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline (PubChem CID 65347940) has the molecular formula C12H8BrFN4 and a molecular weight of 307.13 g/mol. Its IUPAC name is 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline
PubChem CID65347940
Molecular FormulaC12H8BrFN4
Molecular Weight307.13 g/mol
Exact Mass305.99
IUPAC Name3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnc3ccc(Br)cn23)c1
InChIInChI=1S/C12H8BrFN4/c13-7-1-4-11-16-17-12(18(11)6-7)9-5-8(15)2-3-10(9)14/h1-6H,15H2
InChIKeyMPMWPOVLLALOCQ-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 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline?
The IUPAC name of 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline (CID 65347940) is 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline?
The canonical SMILES for 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline is Nc1ccc(F)c(-c2nnc3ccc(Br)cn23)c1.
What is the InChIKey of 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline?
The InChIKey is MPMWPOVLLALOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN4/c13-7-1-4-11-16-17-12(18(11)6-7)9-5-8(15)2-3-10(9)14/h1-6H,15H2.
What are the key properties of 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline?
3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-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 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-fluoroaniline is sourced from PubChem (CID 65347940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).