CAS 91813-63-7|4-Allyl-5-pyridin-2-yl-4H-1,2,4-triazole-3-thiol|4-(prop-2-en-1-yl)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol|4-(prop-2-en-1-yl)-5-(pyridin-2-yl)-1,2,4-triazole-3-thiol

General Information

Structure

Molecular Formula

C₁₀H₁₀N₄S

Molecular Mass

218.2782

Exact Mass

218.06261734

Charge

InChI

InChI=1S/C10H10N4S/c1-2-7-14-9(12-13-10(14)15)8-5-3-4-6-11-8/h2-6H,1,7H2,(H,13,15)

InChIKey

GQUMJEVEIZJHNE-UHFFFAOYSA-N

Canonic Smiles

C=CCn1c(S)nnc1c1ccccn1

Isomeric Smiles

n1(c(nnc1S)c1ncccc1)CC=C

Calculated Properties

JChem

Acid pKa

7.8305106

H Acceptors

H Donor

LogD (pH = 5.5)

1.8176891

LogD (pH = 7.4)

1.6885848

Log P

1.8196553

Molar Refractivity

73.3442

Polarizability

23.994865

Polar Surface Area

43.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Allyl-5-pyridin-2-yl-4H-1,2,4-triazole-3-thiol

IUPAC name

4-(prop-2-en-1-yl)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol

IUPAC Traditional name

4-(prop-2-en-1-yl)-5-(pyridin-2-yl)-1,2,4-triazole-3-thiol

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Registration numbers

Properties

Safety Information

MSDS Link

Download link

TSCA Listed

false

Storage Warning

IRRITANT

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

• CAS Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:27922