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67740-23-2 molecular structure
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2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetic acid

ChemBase ID: 311005
Molecular Formular: C8H8N4O3S
Molecular Mass: 240.23912
Monoisotopic Mass: 240.03171114
SMILES and InChIs

SMILES:
n12c(nc(n2)SCC(=O)O)nc(cc1O)C
Canonical SMILES:
OC(=O)CSc1nn2c(n1)nc(cc2O)C
InChI:
InChI=1S/C8H8N4O3S/c1-4-2-5(13)12-7(9-4)10-8(11-12)16-3-6(14)15/h2,13H,3H2,1H3,(H,14,15)
InChIKey:
RFVGNQVLVWPOGU-UHFFFAOYSA-N

Cite this record

CBID:311005 http://www.chembase.cn/molecule-311005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetic acid
IUPAC Traditional name
({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetic acid
Synonyms
[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]acetic acid
CAS Number
67740-23-2
MDL Number
MFCD00448162

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8060217  LogD (pH = 7.4) -2.9217317 
Log P 0.60330105  Molar Refractivity 68.3677 cm3
Polarizability 21.355759 Å3 Polar Surface Area 100.61 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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