Home > Compound List > Compound details
7338-75-2 molecular structure
click picture or here to close

5-oxo-3-sulfanyl-4,5-dihydro-1,2,4-triazine-6-carboxylic acid

ChemBase ID: 57876
Molecular Formular: C4H3N3O3S
Molecular Mass: 173.14992
Monoisotopic Mass: 172.98951197
SMILES and InChIs

SMILES:
n1c([nH]c(=O)c(n1)C(=O)O)S
Canonical SMILES:
OC(=O)c1nnc([nH]c1=O)S
InChI:
InChI=1S/C4H3N3O3S/c8-2-1(3(9)10)6-7-4(11)5-2/h(H,9,10)(H2,5,7,8,11)
InChIKey:
FNIWYYXBXXNBTQ-UHFFFAOYSA-N

Cite this record

CBID:57876 http://www.chembase.cn/molecule-57876.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-oxo-3-sulfanyl-4,5-dihydro-1,2,4-triazine-6-carboxylic acid
IUPAC Traditional name
5-oxo-3-sulfanyl-4H-1,2,4-triazine-6-carboxylic acid
Synonyms
3-Mercapto-5-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylic acid
5-oxo-3-sulfanyl-4,5-dihydro-1,2,4-triazine-6-carboxylic acid
CAS Number
7338-75-2
MDL Number
MFCD01573074
MFCD01035741
PubChem SID
162062639
PubChem CID
3425219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3425219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.682033  H Acceptors
H Donor LogD (pH = 5.5) -2.7816038 
LogD (pH = 7.4) -4.3622785  Log P 0.030640543 
Molar Refractivity 36.9552 cm3 Polarizability 13.916915 Å3
Polar Surface Area 91.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
229 - 231°C expand Show data source
Hydrophobicity(logP)
-0.66 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle