3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole

C12H14ClN3OS — CID 47151093

IUPAC3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2ncccc2Cl)n1
InChIInChI=1S/C12H14ClN3OS/c1-12(2,3)11-15-9(17-16-11)7-18-10-8(13)5-4-6-14-10/h4-6H,7H2,1-3H3
InChIKeyXXORFPTYAKKVKS-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.71
Rot. Bonds3

About 3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 47151093) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID47151093
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2ncccc2Cl)n1
InChIInChI=1S/C12H14ClN3OS/c1-12(2,3)11-15-9(17-16-11)7-18-10-8(13)5-4-6-14-10/h4-6H,7H2,1-3H3
InChIKeyXXORFPTYAKKVKS-UHFFFAOYSA-N
XLogP3.71
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 47151093) is 3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole is CC(C)(C)c1noc(CSc2ncccc2Cl)n1.
What is the InChIKey of 3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is XXORFPTYAKKVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-12(2,3)11-15-9(17-16-11)7-18-10-8(13)5-4-6-14-10/h4-6H,7H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 283.78 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47151093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).