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27623-05-8 molecular structure
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6-(4-methylphenyl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

ChemBase ID: 250790
Molecular Formular: C10H9N3OS
Molecular Mass: 219.26296
Monoisotopic Mass: 219.04663292
SMILES and InChIs

SMILES:
[nH]1c(=O)c(n[nH]c1=S)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)c1n[nH]c(=S)[nH]c1=O
InChI:
InChI=1S/C10H9N3OS/c1-6-2-4-7(5-3-6)8-9(14)11-10(15)13-12-8/h2-5H,1H3,(H2,11,13,14,15)
InChIKey:
ZHWHQITXIZRAGM-UHFFFAOYSA-N

Cite this record

CBID:250790 http://www.chembase.cn/molecule-250790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-methylphenyl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
IUPAC Traditional name
6-(4-methylphenyl)-3-sulfanylidene-2,4-dihydro-1,2,4-triazin-5-one
Synonyms
6-(4-methylphenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CAS Number
27623-05-8
MDL Number
MFCD07687288
PubChem SID
164306700
PubChem CID
7063879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-15262 external link Add to cart Please log in.
Data Source Data ID
PubChem 7063879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2251763  H Acceptors
H Donor LogD (pH = 5.5) 2.1876497 
LogD (pH = 7.4) 1.825167  Log P 2.195399 
Molar Refractivity 61.8097 cm3 Polarizability 23.383774 Å3
Polar Surface Area 53.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
281 - 283°C expand Show data source
Hydrophobicity(logP)
-0.017 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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