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1-{5-[3-(methoxymethyl)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

ChemBase ID: 420034
Molecular Formular: C14H19N3O2
Molecular Mass: 261.31956
Monoisotopic Mass: 261.14772686
SMILES and InChIs

SMILES:
n1(c(ncn1)c1cc(COC)ccc1)CC(O)CC
Canonical SMILES:
COCc1cccc(c1)c1ncnn1CC(CC)O
InChI:
InChI=1S/C14H19N3O2/c1-3-13(18)8-17-14(15-10-16-17)12-6-4-5-11(7-12)9-19-2/h4-7,10,13,18H,3,8-9H2,1-2H3
InChIKey:
VYBFSBKHMYRKCZ-UHFFFAOYSA-N

Cite this record

CBID:420034 http://www.chembase.cn/molecule-420034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{5-[3-(methoxymethyl)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
IUPAC Traditional name
1-{5-[3-(methoxymethyl)phenyl]-1,2,4-triazol-1-yl}butan-2-ol
Synonyms
1-{5-[3-(methoxymethyl)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.721986  H Acceptors
H Donor LogD (pH = 5.5) 1.8640457 
LogD (pH = 7.4) 1.8641275  Log P 1.8641286 
Molar Refractivity 96.0393 cm3 Polarizability 28.793015 Å3
Polar Surface Area 60.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.57  LOG S -2.45 
Polar Surface Area 60.17 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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