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

C13H11BrN4 — CID 65349371

IUPAC4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline
SMILESNc1ccc(Cc2nnc3ccc(Br)cn23)cc1
InChIInChI=1S/C13H11BrN4/c14-10-3-6-12-16-17-13(18(12)8-10)7-9-1-4-11(15)5-2-9/h1-6,8H,7,15H2
InChIKeyYQGJQDDYAIWDTR-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.66
Rot. Bonds2

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

4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline (PubChem CID 65349371) has the molecular formula C13H11BrN4 and a molecular weight of 303.16 g/mol. Its IUPAC name is 4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline
PubChem CID65349371
Molecular FormulaC13H11BrN4
Molecular Weight303.16 g/mol
Exact Mass302.02
IUPAC Name4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline
SMILESNc1ccc(Cc2nnc3ccc(Br)cn23)cc1
InChIInChI=1S/C13H11BrN4/c14-10-3-6-12-16-17-13(18(12)8-10)7-9-1-4-11(15)5-2-9/h1-6,8H,7,15H2
InChIKeyYQGJQDDYAIWDTR-UHFFFAOYSA-N
XLogP2.66
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline?
The IUPAC name of 4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline (CID 65349371) is 4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline.
What is the SMILES notation for 4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline?
The canonical SMILES for 4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline is Nc1ccc(Cc2nnc3ccc(Br)cn23)cc1.
What is the InChIKey of 4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline?
The InChIKey is YQGJQDDYAIWDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4/c14-10-3-6-12-16-17-13(18(12)8-10)7-9-1-4-11(15)5-2-9/h1-6,8H,7,15H2.
What are the key properties of 4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline?
4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline has a molecular weight of 303.16 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline is sourced from PubChem (CID 65349371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).