5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile

C12H10ClN3OS — CID 84584125

IUPAC5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1noc(C)c1CSc1ncc(C#N)cc1Cl
InChIInChI=1S/C12H10ClN3OS/c1-7-10(8(2)17-16-7)6-18-12-11(13)3-9(4-14)5-15-12/h3,5H,6H2,1-2H3
InChIKeyAAEMIJQLHAMYQE-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.50
Rot. Bonds3

About 5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile

5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 84584125) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID84584125
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1noc(C)c1CSc1ncc(C#N)cc1Cl
InChIInChI=1S/C12H10ClN3OS/c1-7-10(8(2)17-16-7)6-18-12-11(13)3-9(4-14)5-15-12/h3,5H,6H2,1-2H3
InChIKeyAAEMIJQLHAMYQE-UHFFFAOYSA-N
XLogP3.50
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 84584125) is 5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile is Cc1noc(C)c1CSc1ncc(C#N)cc1Cl.
What is the InChIKey of 5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is AAEMIJQLHAMYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-7-10(8(2)17-16-7)6-18-12-11(13)3-9(4-14)5-15-12/h3,5H,6H2,1-2H3.
What are the key properties of 5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 279.75 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 84584125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).