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

C16H8N4S — CID 57398930

IUPAC4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nsc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C16H8N4S/c17-9-11-1-5-13(6-2-11)15-19-16(21-20-15)14-7-3-12(10-18)4-8-14/h1-8H
InChIKeyZFJDJRHJRLISFB-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.62
Rot. Bonds2

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

4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile (PubChem CID 57398930) has the molecular formula C16H8N4S and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile
PubChem CID57398930
Molecular FormulaC16H8N4S
Molecular Weight288.34 g/mol
Exact Mass288.05
IUPAC Name4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nsc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C16H8N4S/c17-9-11-1-5-13(6-2-11)15-19-16(21-20-15)14-7-3-12(10-18)4-8-14/h1-8H
InChIKeyZFJDJRHJRLISFB-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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile (CID 57398930) is 4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile is N#Cc1ccc(-c2nsc(-c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile?
The InChIKey is ZFJDJRHJRLISFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4S/c17-9-11-1-5-13(6-2-11)15-19-16(21-20-15)14-7-3-12(10-18)4-8-14/h1-8H.
What are the key properties of 4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile?
4-[5-(4-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 4-[5-(4-cyanophenyl)-1,2,4-thiadiazol-3-yl]benzonitrile is sourced from PubChem (CID 57398930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).