3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile

C13H12ClN3OS — CID 75388791

IUPAC3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile
SMILESCC(C)c1nnc(CSc2ccc(C#N)cc2Cl)o1
InChIInChI=1S/C13H12ClN3OS/c1-8(2)13-17-16-12(18-13)7-19-11-4-3-9(6-15)5-10(11)14/h3-5,8H,7H2,1-2H3
InChIKeySGDZFAITXHCVRL-UHFFFAOYSA-N
MW293.78 g/mol
LogP4.01
Rot. Bonds4

About 3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile

3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile (PubChem CID 75388791) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile
PubChem CID75388791
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile
SMILESCC(C)c1nnc(CSc2ccc(C#N)cc2Cl)o1
InChIInChI=1S/C13H12ClN3OS/c1-8(2)13-17-16-12(18-13)7-19-11-4-3-9(6-15)5-10(11)14/h3-5,8H,7H2,1-2H3
InChIKeySGDZFAITXHCVRL-UHFFFAOYSA-N
XLogP4.01
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile (CID 75388791) is 3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile is CC(C)c1nnc(CSc2ccc(C#N)cc2Cl)o1.
What is the InChIKey of 3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile?
The InChIKey is SGDZFAITXHCVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-8(2)13-17-16-12(18-13)7-19-11-4-3-9(6-15)5-10(11)14/h3-5,8H,7H2,1-2H3.
What are the key properties of 3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile?
3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile has a molecular weight of 293.78 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 75388791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).