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162103951 molecular structure
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4-amino-5-[2-(morpholin-4-yl)ethyl]-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71899
Molecular Formular: C8H15N5OS
Molecular Mass: 229.3026
Monoisotopic Mass: 229.09973113
SMILES and InChIs

SMILES:
n1(c(nnc1CCN1CCOCC1)S)N
Canonical SMILES:
Nn1c(CCN2CCOCC2)nnc1S
InChI:
InChI=1S/C8H15N5OS/c9-13-7(10-11-8(13)15)1-2-12-3-5-14-6-4-12/h1-6,9H2,(H,11,15)
InChIKey:
HCORWIORQGBVKV-UHFFFAOYSA-N

Cite this record

CBID:71899 http://www.chembase.cn/molecule-71899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-[2-(morpholin-4-yl)ethyl]-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-[2-(morpholin-4-yl)ethyl]-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-(2-morpholin-4-ylethyl)-4H-1,2,4-triazole-3-thiol
PubChem SID
162103951
PubChem CID
44615588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 44615588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7726064  H Acceptors
H Donor LogD (pH = 5.5) -1.8818451 
LogD (pH = 7.4) -1.4251574  Log P -1.3669251 
Molar Refractivity 64.2505 cm3 Polarizability 22.973787 Å3
Polar Surface Area 69.2 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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