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162103697 molecular structure
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3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

ChemBase ID: 71751
Molecular Formular: C6H9N5S
Molecular Mass: 183.23416
Monoisotopic Mass: 183.05786631
SMILES and InChIs

SMILES:
c1(nnc2n1nc(s2)N)CCC
Canonical SMILES:
CCCc1nnc2n1nc(s2)N
InChI:
InChI=1S/C6H9N5S/c1-2-3-4-8-9-6-11(4)10-5(7)12-6/h2-3H2,1H3,(H2,7,10)
InChIKey:
XLEQTKKISZEHBF-UHFFFAOYSA-N

Cite this record

CBID:71751 http://www.chembase.cn/molecule-71751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
IUPAC Traditional name
3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
Synonyms
3-Propyl[1,2,4]triazolo-[3,4-b][1,3,4]thiadiazol-6-amine
PubChem SID
162103697
PubChem CID
16489633

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077374 external link Add to cart Please log in.
Data Source Data ID
PubChem 16489633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.587662  H Acceptors
H Donor LogD (pH = 5.5) 0.8019965 
LogD (pH = 7.4) 0.8019999  Log P 0.802 
Molar Refractivity 69.6676 cm3 Polarizability 16.91272 Å3
Polar Surface Area 69.1 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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