2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine

C11H16ClN3 — CID 175696147

IUPAC2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)(CCCl)N1CN2C=CC=CC2=N1
InChIInChI=1S/C11H16ClN3/c1-11(2,6-7-12)15-9-14-8-4-3-5-10(14)13-15/h3-5,8H,6-7,9H2,1-2H3
InChIKeyIGNZXLCLNLHRJW-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.37
Rot. Bonds3

About 2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine

2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 175696147) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID175696147
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)(CCCl)N1CN2C=CC=CC2=N1
InChIInChI=1S/C11H16ClN3/c1-11(2,6-7-12)15-9-14-8-4-3-5-10(14)13-15/h3-5,8H,6-7,9H2,1-2H3
InChIKeyIGNZXLCLNLHRJW-UHFFFAOYSA-N
XLogP2.37
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine (CID 175696147) is 2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine is CC(C)(CCCl)N1CN2C=CC=CC2=N1.
What is the InChIKey of 2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is IGNZXLCLNLHRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3/c1-11(2,6-7-12)15-9-14-8-4-3-5-10(14)13-15/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine?
2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 225.72 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylbutan-2-yl)-3H-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 175696147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).