5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole

C13H16ClN3O — CID 117062289

IUPAC5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc(CCC(C)C)nc2Cl)n1
InChIInChI=1S/C13H16ClN3O/c1-8(2)4-5-10-6-7-11(12(14)16-10)13-15-9(3)17-18-13/h6-8H,4-5H2,1-3H3
InChIKeyGEAMULNCLAXUQT-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.68
Rot. Bonds4

About 5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole

5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 117062289) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole
PubChem CID117062289
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc(CCC(C)C)nc2Cl)n1
InChIInChI=1S/C13H16ClN3O/c1-8(2)4-5-10-6-7-11(12(14)16-10)13-15-9(3)17-18-13/h6-8H,4-5H2,1-3H3
InChIKeyGEAMULNCLAXUQT-UHFFFAOYSA-N
XLogP3.68
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole (CID 117062289) is 5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2ccc(CCC(C)C)nc2Cl)n1.
What is the InChIKey of 5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is GEAMULNCLAXUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-8(2)4-5-10-6-7-11(12(14)16-10)13-15-9(3)17-18-13/h6-8H,4-5H2,1-3H3.
What are the key properties of 5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole?
5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 265.74 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-6-(3-methylbutyl)-3-pyridinyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 117062289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).