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40775-78-8 molecular structure
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5-methyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

ChemBase ID: 101045
Molecular Formular: C7H8N4OS
Molecular Mass: 196.22962
Monoisotopic Mass: 196.0418819
SMILES and InChIs

SMILES:
n12c(nc(n2)SC)nc(cc1O)C
Canonical SMILES:
CSc1nn2c(n1)nc(cc2O)C
InChI:
InChI=1S/C7H8N4OS/c1-4-3-5(12)11-6(8-4)9-7(10-11)13-2/h3,12H,1-2H3
InChIKey:
ATSUZWSBVKDCRP-UHFFFAOYSA-N

Cite this record

CBID:101045 http://www.chembase.cn/molecule-101045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
IUPAC Traditional name
5-methyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
Synonyms
5-methyl-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CAS Number
40775-78-8
MDL Number
MFCD00186154
PubChem SID
162088201
PubChem CID
101400

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 101400 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.240386  H Acceptors
H Donor LogD (pH = 5.5) 1.4358754 
LogD (pH = 7.4) 1.3790859  Log P 1.4366516 
Molar Refractivity 62.1355 cm3 Polarizability 18.867538 Å3
Polar Surface Area 63.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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