2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile

C10H4ClN5S — CID 50850444

IUPAC2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile
SMILESN#Cc1ccc(-c2nn3cnnc3s2)cc1Cl
InChIInChI=1S/C10H4ClN5S/c11-8-3-6(1-2-7(8)4-12)9-15-16-5-13-14-10(16)17-9/h1-3,5H
InChIKeyJCKPSGDRWKKWGP-UHFFFAOYSA-N
MW261.70 g/mol
LogP2.38
Rot. Bonds1

About 2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile

2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile (PubChem CID 50850444) has the molecular formula C10H4ClN5S and a molecular weight of 261.70 g/mol. Its IUPAC name is 2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile
PubChem CID50850444
Molecular FormulaC10H4ClN5S
Molecular Weight261.70 g/mol
Exact Mass260.99
IUPAC Name2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile
SMILESN#Cc1ccc(-c2nn3cnnc3s2)cc1Cl
InChIInChI=1S/C10H4ClN5S/c11-8-3-6(1-2-7(8)4-12)9-15-16-5-13-14-10(16)17-9/h1-3,5H
InChIKeyJCKPSGDRWKKWGP-UHFFFAOYSA-N
XLogP2.38
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-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 2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile?
The IUPAC name of 2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile (CID 50850444) is 2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile is N#Cc1ccc(-c2nn3cnnc3s2)cc1Cl.
What is the InChIKey of 2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile?
The InChIKey is JCKPSGDRWKKWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClN5S/c11-8-3-6(1-2-7(8)4-12)9-15-16-5-13-14-10(16)17-9/h1-3,5H.
What are the key properties of 2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile?
2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile has a molecular weight of 261.70 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile is sourced from PubChem (CID 50850444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).