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{2-fluoro-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}methanol
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ChemBase ID:
460306
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Molecular Formular:
C13H16FN3O
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Molecular Mass:
249.2840432
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Monoisotopic Mass:
249.12774037
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SMILES and InChIs
SMILES:
n1c(n[nH]c1CC(C)C)c1cc(c(cc1)F)CO
Canonical SMILES:
OCc1cc(ccc1F)c1n[nH]c(n1)CC(C)C
InChI:
InChI=1S/C13H16FN3O/c1-8(2)5-12-15-13(17-16-12)9-3-4-11(14)10(6-9)7-18/h3-4,6,8,18H,5,7H2,1-2H3,(H,15,16,17)
InChIKey:
XZQWKXMFJIXJEL-UHFFFAOYSA-N
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Cite this record
CBID:460306 http://www.chembase.cn/molecule-460306.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{2-fluoro-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}methanol
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IUPAC Traditional name
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{2-fluoro-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}methanol
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Synonyms
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[2-fluoro-5-(5-isobutyl-1H-1,2,4-triazol-3-yl)phenyl]methanol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.565362
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.9640558
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LogD (pH = 7.4)
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2.963901
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Log P
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2.964191
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Molar Refractivity
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79.5801 cm3
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Polarizability
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25.930773 Å3
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Polar Surface Area
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61.8 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.16
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LOG S
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-2.86
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Polar Surface Area
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61.8 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent