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1750-12-5 molecular structure
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(5Z)-4-amino-5-hydrazinylidene-1,2,4-triazolidine-3-thione

ChemBase ID: 160167
Molecular Formular: C2H6N6S
Molecular Mass: 146.17424
Monoisotopic Mass: 146.03746522
SMILES and InChIs

SMILES:
[nH]1/c(=N\N)/n(c(=S)[nH]1)N
Canonical SMILES:
Nn1/c(=N/N)/[nH][nH]c1=S
InChI:
InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9)
InChIKey:
RDIMQHBOTMWMJA-UHFFFAOYSA-N

Cite this record

CBID:160167 http://www.chembase.cn/molecule-160167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5Z)-4-amino-5-hydrazinylidene-1,2,4-triazolidine-3-thione
IUPAC Traditional name
(5Z)-4-amino-5-hydrazinylidene-1,2,4-triazolidine-3-thione
Synonyms
4-Amino-5-hydrazono-[1,2,4]triazolidine-3-thione
4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole
CAS Number
1750-12-5
PubChem SID
162254302
PubChem CID
2723946

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A611170 external link Add to cart
PubChem 2723946 external link
Data Source Data ID Price
TRC
A611170 external link Add to cart Please log in.
Data Source Data ID
PubChem 2723946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.026069  H Acceptors
H Donor LogD (pH = 5.5) -0.47624424 
LogD (pH = 7.4) -0.48377675  Log P -0.47448575 
Molar Refractivity 49.4163 cm3 Polarizability 14.159153 Å3
Polar Surface Area 91.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Off-White to Beige solid expand Show data source
Melting Point
211-213°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A611170 external link
A reagent for the determination of aldehydes and other reactive chemicals.

REFERENCES

REFERENCES

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  • • Dickinson, R.G. and Jacobsen,N.W. : Chem. Commun., 1719, (1970)
  • • Del Nozal, M.J. et al.: J. Liq. Chromatography, 16, 1105 (1970)
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PATENTS

PATENTS

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INTERNET

INTERNET

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