3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine|3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine|3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ami...

General Information

Structure

Molecular Formula

C₉H₆ClN₅S

Molecular Mass

251.69544

Exact Mass

251.0032439

Charge

InChI

InChI=1S/C9H6ClN5S/c10-6-3-1-2-5(4-6)7-12-13-9-15(7)14-8(11)16-9/h1-4H,(H2,11,14)

InChIKey

RKQMJJATBYXKCJ-UHFFFAOYSA-N

Canonic Smiles

Clc1cccc(c1)c1nnc2n1nc(s2)N

Isomeric Smiles

n12c(sc(n2)N)nnc1c1cc(Cl)ccc1

Calculated Properties

JChem

Acid pKa

14.567983

H Acceptors

H Donor

LogD (pH = 5.5)

2.208399

LogD (pH = 7.4)

2.2084

Log P

2.2084

Molar Refractivity

95.9054

Polarizability

23.572426

Polar Surface Area

69.1

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

IUPAC Traditional name

3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

Synonyms

3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

Names and Identifiers

Registration numbers

PubChem CID

23006532

PubChem SID

162217522

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:123169