2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline

C12H9BrN4 — CID 117158567

IUPAC2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
SMILESNc1ccccc1-c1nnc2c(Br)cccn12
InChIInChI=1S/C12H9BrN4/c13-9-5-3-7-17-11(15-16-12(9)17)8-4-1-2-6-10(8)14/h1-7H,14H2
InChIKeyKBAMARZJXSZLHP-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.74
Rot. Bonds1

About 2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline

2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline (PubChem CID 117158567) has the molecular formula C12H9BrN4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline.

Molecular Properties

Compound Name2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
PubChem CID117158567
Molecular FormulaC12H9BrN4
Molecular Weight289.14 g/mol
Exact Mass288.00
IUPAC Name2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
SMILESNc1ccccc1-c1nnc2c(Br)cccn12
InChIInChI=1S/C12H9BrN4/c13-9-5-3-7-17-11(15-16-12(9)17)8-4-1-2-6-10(8)14/h1-7H,14H2
InChIKeyKBAMARZJXSZLHP-UHFFFAOYSA-N
XLogP2.74
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.74
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

3-(2-aminophenyl)-[1,2,4]triazolo[4,3-a]pyridin-8-ol
CID 117158565
3,5-bis(2-aminophenyl)-1,2,4-triazol-4-amine
CID 3818607
2-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61414372
1-bromo-3-(2-fluorophenyl)imidazo[1,5-a]pyridin-8-amine
CID 117252554
8-bromo-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117257397
2-bromoaniline
CID 162048621
3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 28814025
[3-(2-bromophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine
CID 117143426
3-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-ol
CID 117147107
4-chloro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 24697491
(3-phenyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methanamine
CID 82054849
8-bromo-3-cyclohexyl-[1,2,4]triazolo[4,3-a]pyridine
CID 15754782

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
The IUPAC name of 2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline (CID 117158567) is 2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline.
What is the SMILES notation for 2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
The canonical SMILES for 2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline is Nc1ccccc1-c1nnc2c(Br)cccn12.
What is the InChIKey of 2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
The InChIKey is KBAMARZJXSZLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4/c13-9-5-3-7-17-11(15-16-12(9)17)8-4-1-2-6-10(8)14/h1-7H,14H2.
What are the key properties of 2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline has a molecular weight of 289.14 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline is sourced from PubChem (CID 117158567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).