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338751-47-6 molecular structure
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2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

ChemBase ID: 41574
Molecular Formular: C4H5N5S
Molecular Mass: 155.181
Monoisotopic Mass: 155.02656619
SMILES and InChIs

SMILES:
n1c(n[nH]c1N)SCC#N
Canonical SMILES:
N#CCSc1n[nH]c(n1)N
InChI:
InChI=1S/C4H5N5S/c5-1-2-10-4-7-3(6)8-9-4/h2H2,(H3,6,7,8,9)
InChIKey:
PEAZUIGJTJHBCG-UHFFFAOYSA-N

Cite this record

CBID:41574 http://www.chembase.cn/molecule-41574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
IUPAC Traditional name
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
Synonyms
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
2-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]-acetonitrile
CAS Number
338751-47-6
MDL Number
MFCD00138376
PubChem SID
162046337
PubChem CID
1872479

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1872479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.82832  H Acceptors
H Donor LogD (pH = 5.5) -0.023642011 
LogD (pH = 7.4) -0.022340942  Log P -0.022164341 
Molar Refractivity 41.0096 cm3 Polarizability 14.089316 Å3
Polar Surface Area 91.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130 - 133 °C expand Show data source
130-133°C 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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