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2-amino-5-propyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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ChemBase ID:
312543
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Molecular Formular:
C8H11N5O
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Molecular Mass:
193.20584
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Monoisotopic Mass:
193.09636
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SMILES and InChIs
SMILES:
n12c(nc(n1)N)[nH]c(cc2=O)CCC
Canonical SMILES:
CCCc1cc(=O)n2c([nH]1)nc(n2)N
InChI:
InChI=1S/C8H11N5O/c1-2-3-5-4-6(14)13-8(10-5)11-7(9)12-13/h4H,2-3H2,1H3,(H3,9,10,11,12)
InChIKey:
GBPHKZAUMLUTOP-UHFFFAOYSA-N
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Cite this record
CBID:312543 http://www.chembase.cn/molecule-312543.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-5-propyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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IUPAC Traditional name
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2-amino-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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Synonyms
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2-amino-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.033026
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LogD (pH = 7.4)
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1.0327332
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Log P
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1.0330298
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Molar Refractivity
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55.8115 cm3
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Polarizability
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18.724518 Å3
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Polar Surface Area
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85.83 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent