3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine

C11H14BrN3S — CID 65000023

IUPAC3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)(CBr)CSc1nnc2ccccn12
InChIInChI=1S/C11H14BrN3S/c1-11(2,7-12)8-16-10-14-13-9-5-3-4-6-15(9)10/h3-6H,7-8H2,1-2H3
InChIKeyVNTOISMLMBJCBF-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.24
Rot. Bonds4

About 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine

3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 65000023) has the molecular formula C11H14BrN3S and a molecular weight of 300.22 g/mol. Its IUPAC name is 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID65000023
Molecular FormulaC11H14BrN3S
Molecular Weight300.22 g/mol
Exact Mass299.01
IUPAC Name3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)(CBr)CSc1nnc2ccccn12
InChIInChI=1S/C11H14BrN3S/c1-11(2,7-12)8-16-10-14-13-9-5-3-4-6-15(9)10/h3-6H,7-8H2,1-2H3
InChIKeyVNTOISMLMBJCBF-UHFFFAOYSA-N
XLogP3.24
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine (CID 65000023) is 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine is CC(C)(CBr)CSc1nnc2ccccn12.
What is the InChIKey of 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is VNTOISMLMBJCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3S/c1-11(2,7-12)8-16-10-14-13-9-5-3-4-6-15(9)10/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 300.22 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 65000023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).