CAS 500112-74-3|5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol|5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-thiol|5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-...

Molecular Formula

C₁₁H₉N₃S₂

Molecular Mass

247.33926

Exact Mass

247.0237893

InChI

InChI=1S/C11H9N3S2/c1-7-2-4-8(5-3-7)9-6-16-11-13-12-10(15)14(9)11/h2-6H,1H3,(H,12,15)

InChIKey

LNDYWRMGFKFDTC-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)c1csc2n1c(S)nn2

Isomeric Smiles

n12c(nnc1S)scc2c1ccc(cc1)C

JChem

Acid pKa

7.6813726

H Acceptors

H Donor

LogD (pH = 5.5)

2.6881597

LogD (pH = 7.4)

2.5165935

Log P

2.6909041

Molar Refractivity

81.2666

Polarizability

26.873726

Polar Surface Area

30.19

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

2383729

IUPAC name

5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-thiol

Synonyms

5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol5-(4-Methylphenyl)thiazolo[2,3-c]-1,2,4-triazole-3-thiol

IUPAC Traditional name

5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-thiol

CAS Number

500112-74-3

MDL Number

MFCD06254379

PubChem SID

162102866

Product Information

Purity

95+%

96%

Physical Property

Partition Coefficient

3.638

Melting Point

194-195°C

Safety Information

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Safety Statements

26-37

European Hazard Symbols

Irritant (Xi)

GHS Hazard statements

H315-H319-H335

Risk Statements

36/37/38

TSCA Listed

否

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

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Academic Data

PubChem

2383729

IUPAC name

5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-thiol

Synonyms

5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol5-(4-Methylphenyl)thiazolo[2,3-c]-1,2,4-triazole-3-thiol

IUPAC Traditional name

5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-thiol

CAS Number

500112-74-3

MDL Number

MFCD06254379

PubChem SID

162102866

Product Information

Purity

95+%

96%

Physical Property

Partition Coefficient

3.638

Melting Point

194-195°C

Safety Information

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Safety Statements

26-37

European Hazard Symbols

Irritant (Xi)

GHS Hazard statements

H315-H319-H335

Risk Statements

36/37/38

TSCA Listed

否

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

No Data Available

Click here to submit data

Molecule

ID:118890