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

C13H8BrF3N4 — CID 65347514

IUPAC3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2nnc3ccc(Br)cn23)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8BrF3N4/c14-9-1-2-11-19-20-12(21(11)6-9)7-3-8(13(15,16)17)5-10(18)4-7/h1-6H,18H2
InChIKeyADWOXARLKIOFHX-UHFFFAOYSA-N
MW357.13 g/mol
LogP3.76
Rot. Bonds1

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

3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline (PubChem CID 65347514) has the molecular formula C13H8BrF3N4 and a molecular weight of 357.13 g/mol. Its IUPAC name is 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline
PubChem CID65347514
Molecular FormulaC13H8BrF3N4
Molecular Weight357.13 g/mol
Exact Mass355.99
IUPAC Name3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2nnc3ccc(Br)cn23)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8BrF3N4/c14-9-1-2-11-19-20-12(21(11)6-9)7-3-8(13(15,16)17)5-10(18)4-7/h1-6H,18H2
InChIKeyADWOXARLKIOFHX-UHFFFAOYSA-N
XLogP3.76
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 53.76
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)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline (CID 65347514) is 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline is Nc1cc(-c2nnc3ccc(Br)cn23)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline?
The InChIKey is ADWOXARLKIOFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N4/c14-9-1-2-11-19-20-12(21(11)6-9)7-3-8(13(15,16)17)5-10(18)4-7/h1-6H,18H2.
What are the key properties of 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline?
3-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-5-(trifluoromethyl)aniline has a molecular weight of 357.13 g/mol, XLogP of 3.76, 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)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65347514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).