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27161-64-4 molecular structure
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6-(2-aminophenyl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

ChemBase ID: 230035
Molecular Formular: C9H8N4OS
Molecular Mass: 220.25102
Monoisotopic Mass: 220.0418819
SMILES and InChIs

SMILES:
c1(n[nH]c(=S)[nH]c1=O)c1c(N)cccc1
Canonical SMILES:
Nc1ccccc1c1n[nH]c(=S)[nH]c1=O
InChI:
InChI=1S/C9H8N4OS/c10-6-4-2-1-3-5(6)7-8(14)11-9(15)13-12-7/h1-4H,10H2,(H2,11,13,14,15)
InChIKey:
TZQIBJNEKJDVAM-UHFFFAOYSA-N

Cite this record

CBID:230035 http://www.chembase.cn/molecule-230035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2-aminophenyl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
IUPAC Traditional name
6-(2-aminophenyl)-3-sulfanylidene-2,4-dihydro-1,2,4-triazin-5-one
Synonyms
6-(2-Amino-phenyl)-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one
CAS Number
27161-64-4
MDL Number
MFCD00455175
PubChem SID
164285945
PubChem CID
713886

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03049 external link Add to cart Please log in.
Data Source Data ID
PubChem 713886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.219616  H Acceptors
H Donor LogD (pH = 5.5) 0.8450106 
LogD (pH = 7.4) 0.47978637  Log P 0.8530517 
Molar Refractivity 61.4689 cm3 Polarizability 22.767525 Å3
Polar Surface Area 79.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.743 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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