3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile

C12H10ClN3O2S — CID 126840685

IUPAC3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile
SMILESCc1nn(CCSc2ccc(C#N)cc2Cl)c(=O)o1
InChIInChI=1S/C12H10ClN3O2S/c1-8-15-16(12(17)18-8)4-5-19-11-3-2-9(7-14)6-10(11)13/h2-3,6H,4-5H2,1H3
InChIKeyCATMUFGJGJTNMD-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.46
Rot. Bonds4

About 3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile

3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile (PubChem CID 126840685) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile
PubChem CID126840685
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile
SMILESCc1nn(CCSc2ccc(C#N)cc2Cl)c(=O)o1
InChIInChI=1S/C12H10ClN3O2S/c1-8-15-16(12(17)18-8)4-5-19-11-3-2-9(7-14)6-10(11)13/h2-3,6H,4-5H2,1H3
InChIKeyCATMUFGJGJTNMD-UHFFFAOYSA-N
XLogP2.46
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile (CID 126840685) is 3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile is Cc1nn(CCSc2ccc(C#N)cc2Cl)c(=O)o1.
What is the InChIKey of 3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile?
The InChIKey is CATMUFGJGJTNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-8-15-16(12(17)18-8)4-5-19-11-3-2-9(7-14)6-10(11)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile?
3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile has a molecular weight of 295.75 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)ethylsulfanyl]benzonitrile is sourced from PubChem (CID 126840685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).