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879034-73-8 molecular structure
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2-amino-5,6-dimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

ChemBase ID: 312287
Molecular Formular: C7H9N5O
Molecular Mass: 179.17926
Monoisotopic Mass: 179.08070993
SMILES and InChIs

SMILES:
n12c(nc(n2)N)[nH]c(c(c1=O)C)C
Canonical SMILES:
Nc1nc2n(n1)c(=O)c(c([nH]2)C)C
InChI:
InChI=1S/C7H9N5O/c1-3-4(2)9-7-10-6(8)11-12(7)5(3)13/h1-2H3,(H3,8,9,10,11)
InChIKey:
VFXLDXXGTGVXAX-UHFFFAOYSA-N

Cite this record

CBID:312287 http://www.chembase.cn/molecule-312287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5,6-dimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
IUPAC Traditional name
2-amino-5,6-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Synonyms
2-amino-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CAS Number
879034-73-8
MDL Number
MFCD20503043

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4614848  LogD (pH = 7.4) 0.46114224 
Log P 0.46148917  Molar Refractivity 51.0436 cm3
Polarizability 16.900982 Å3 Polar Surface Area 85.83 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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