3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile

C16H8N4S — CID 57402418

IUPAC3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nsc(-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/C16H8N4S/c17-9-11-3-1-5-13(7-11)15-19-16(21-20-15)14-6-2-4-12(8-14)10-18/h1-8H
InChIKeyPTUMPOUDDAJYAC-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.62
Rot. Bonds2

About 3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile

3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile (PubChem CID 57402418) has the molecular formula C16H8N4S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile
PubChem CID57402418
Molecular FormulaC16H8N4S
Molecular Weight288.34 g/mol
Exact Mass288.05
IUPAC Name3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nsc(-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/C16H8N4S/c17-9-11-3-1-5-13(7-11)15-19-16(21-20-15)14-6-2-4-12(8-14)10-18/h1-8H
InChIKeyPTUMPOUDDAJYAC-UHFFFAOYSA-N
XLogP3.62
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile (CID 57402418) is 3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile is N#Cc1cccc(-c2nsc(-c3cccc(C#N)c3)n2)c1.
What is the InChIKey of 3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile?
The InChIKey is PTUMPOUDDAJYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4S/c17-9-11-3-1-5-13(7-11)15-19-16(21-20-15)14-6-2-4-12(8-14)10-18/h1-8H.
What are the key properties of 3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile?
3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile has a molecular weight of 288.34 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile is sourced from PubChem (CID 57402418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).