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3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
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ChemBase ID:
17857
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Molecular Formular:
C9H10N4O3
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Molecular Mass:
222.2007
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Monoisotopic Mass:
222.0752902
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SMILES and InChIs
SMILES:
c12n(c(=O)c(c([nH]1)C)CCC(=O)O)ncn2
Canonical SMILES:
Cc1c(CCC(=O)O)c(=O)n2c([nH]1)ncn2
InChI:
InChI=1S/C9H10N4O3/c1-5-6(2-3-7(14)15)8(16)13-9(12-5)10-4-11-13/h4H,2-3H2,1H3,(H,14,15)(H,10,11,12)
InChIKey:
MMSLJBLQCQNPAU-UHFFFAOYSA-N
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Cite this record
CBID:17857 http://www.chembase.cn/molecule-17857.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
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IUPAC Traditional name
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3-{5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
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Synonyms
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3-(5-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl)-propionic acid
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3-(5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
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3-(5-Methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
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3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.503555
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-1.8077366
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LogD (pH = 7.4)
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-3.19416
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Log P
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0.18052466
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Molar Refractivity
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57.2646 cm3
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Polarizability
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20.049706 Å3
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Polar Surface Area
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97.11 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent