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{2-fluoro-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}methanol

ChemBase ID: 460306
Molecular Formular: C13H16FN3O
Molecular Mass: 249.2840432
Monoisotopic Mass: 249.12774037
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

Cite this record

CBID:460306 http://www.chembase.cn/molecule-460306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-fluoro-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}methanol
IUPAC Traditional name
{2-fluoro-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}methanol
Synonyms
[2-fluoro-5-(5-isobutyl-1H-1,2,4-triazol-3-yl)phenyl]methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.565362  H Acceptors
H Donor LogD (pH = 5.5) 2.9640558 
LogD (pH = 7.4) 2.963901  Log P 2.964191 
Molar Refractivity 79.5801 cm3 Polarizability 25.930773 Å3
Polar Surface Area 61.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.16  LOG S -2.86 
Polar Surface Area 61.8 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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