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6-(2-hydroxyethyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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ChemBase ID:
42444
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Molecular Formular:
C8H10N4O2
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Molecular Mass:
194.1906
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Monoisotopic Mass:
194.08037558
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SMILES and InChIs
SMILES:
n12c([nH]c(c(c1=O)CCO)C)ncn2
Canonical SMILES:
OCCc1c(C)[nH]c2n(c1=O)ncn2
InChI:
InChI=1S/C8H10N4O2/c1-5-6(2-3-13)7(14)12-8(11-5)9-4-10-12/h4,13H,2-3H2,1H3,(H,9,10,11)
InChIKey:
NJFOBDHVHGTQKS-UHFFFAOYSA-N
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Cite this record
CBID:42444 http://www.chembase.cn/molecule-42444.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(2-hydroxyethyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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IUPAC Traditional name
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6-(2-hydroxyethyl)-5-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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Synonyms
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6-(2-Hydroxyethyl)-5-methyl[1,2,4]triazolo-[1,5-a]pyrimidin-7(4H)-one
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6-(2-hydroxyethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
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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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10.438341
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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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-0.38048562
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LogD (pH = 7.4)
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-0.38085845
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Log P
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-0.38048086
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Molar Refractivity
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52.9269 cm3
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Polarizability
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18.244154 Å3
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Polar Surface Area
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80.04 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent