6-methyl-5-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-3-one|6-methyl-5-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-3-one|6-methyl-5-sulfanylidene-2,4-dihydro-1,2,4-triazin-3-one

General Information

Structure

Molecular Formula

C₄H₅N₃OS

Molecular Mass

143.167

Exact Mass

143.0153328

Charge

InChI

InChI=1S/C4H5N3OS/c1-2-3(9)5-4(8)7-6-2/h1H3,(H2,5,7,8,9)

InChIKey

FGZQRZAHVJVJGF-UHFFFAOYSA-N

Canonic Smiles

Cc1n[nH]c(=O)[nH]c1=S

Isomeric Smiles

[nH]1c(=S)c(n[nH]c1=O)C

Calculated Properties

JChem

Acid pKa

7.364123

H Acceptors

H Donor

LogD (pH = 5.5)

0.019366406

LogD (pH = 7.4)

-0.2887892

Log P

0.025197502

Molar Refractivity

36.5025

Polarizability

13.91511

Polar Surface Area

53.49

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

6-methyl-5-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-3-one

IUPAC name

6-methyl-5-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-3-one

IUPAC Traditional name

6-methyl-5-sulfanylidene-2,4-dihydro-1,2,4-triazin-3-one

Names and Identifiers

Registration numbers

MDL Number

MFCD00193146

PubChem CID

1383425

PubChem SID

162067413

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• MDL Number

• PubChem CID

• PubChem SID

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:80293