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162103948 molecular structure
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2-[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

ChemBase ID: 71754
Molecular Formular: C4H5N5S
Molecular Mass: 155.181
Monoisotopic Mass: 155.02656619
SMILES and InChIs

SMILES:
n1(c(nnc1)SCC#N)N
Canonical SMILES:
Nn1cnnc1SCC#N
InChI:
InChI=1S/C4H5N5S/c5-1-2-10-4-8-7-3-9(4)6/h3H,2,6H2
InChIKey:
LLCMUFXUIVYZSL-UHFFFAOYSA-N

Cite this record

CBID:71754 http://www.chembase.cn/molecule-71754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
IUPAC Traditional name
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
Synonyms
[(4-Amino-4H-1,2,4-triazol-3-yl)thio]acetonitrile
PubChem SID
162103948
PubChem CID
12535269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077377 external link Add to cart Please log in.
Data Source Data ID
PubChem 12535269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.534267  LogD (pH = 7.4) -1.5342102 
Log P -1.5342095  Molar Refractivity 42.5675 cm3
Polarizability 14.089616 Å3 Polar Surface Area 80.52 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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