5-Amino-2,4-dihydro-2-phenyl-3H-1,2,4-triazole-3-thione|3-amino-1-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione|5-amino-2-phenyl-4H-1,2,4-triazole-3-thione

General Information

Structure

Molecular Formula

C₈H₈N₄S

Molecular Mass

192.24092

Exact Mass

192.04696728

Charge

InChI

InChI=1S/C8H8N4S/c9-7-10-8(13)12(11-7)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,13)

InChIKey

LGTVZBMFUQZSDK-UHFFFAOYSA-N

Canonic Smiles

Nc1[nH]c(=S)n(n1)c1ccccc1

Isomeric Smiles

n1(c2ccccc2)nc([nH]c1=S)N

Calculated Properties

JChem

Acid pKa

11.858196

H Acceptors

H Donor

LogD (pH = 5.5)

1.935066

LogD (pH = 7.4)

1.9352503

Log P

1.9352669

Molar Refractivity

54.6296

Polarizability

20.846235

Polar Surface Area

53.65

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5-Amino-2,4-dihydro-2-phenyl-3H-1,2,4-triazole-3-thione

IUPAC name

3-amino-1-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

IUPAC Traditional name

5-amino-2-phenyl-4H-1,2,4-triazole-3-thione

Names and Identifiers

Registration numbers

PubChem SID

162104367

PubChem CID

679156

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:76710