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

C13H11BrN4S — CID 115558374

IUPAC2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline
SMILESNc1cc(CSc2nnc3ccccn23)ccc1Br
InChIInChI=1S/C13H11BrN4S/c14-10-5-4-9(7-11(10)15)8-19-13-17-16-12-3-1-2-6-18(12)13/h1-7H,8,15H2
InChIKeyVCQSSBHGMDQVBP-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.37
Rot. Bonds3

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

2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline (PubChem CID 115558374) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline
PubChem CID115558374
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline
SMILESNc1cc(CSc2nnc3ccccn23)ccc1Br
InChIInChI=1S/C13H11BrN4S/c14-10-5-4-9(7-11(10)15)8-19-13-17-16-12-3-1-2-6-18(12)13/h1-7H,8,15H2
InChIKeyVCQSSBHGMDQVBP-UHFFFAOYSA-N
XLogP3.37
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)phenyl]methanamine
CID 62848938
2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile
CID 106791672
3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 115622316
methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
CID 2379528
5-chloro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine
CID 62886720
3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
CID 65000023
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine
CID 79960380
2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 18128609
N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide
CID 7888767
3-[2-(chloromethyl)prop-2-enylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 103066297
[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyrazin-2-yl]hydrazine
CID 103062084

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline?
The IUPAC name of 2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline (CID 115558374) is 2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline is Nc1cc(CSc2nnc3ccccn23)ccc1Br.
What is the InChIKey of 2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline?
The InChIKey is VCQSSBHGMDQVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c14-10-5-4-9(7-11(10)15)8-19-13-17-16-12-3-1-2-6-18(12)13/h1-7H,8,15H2.
What are the key properties of 2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline?
2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline has a molecular weight of 335.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline is sourced from PubChem (CID 115558374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).