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4-({[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-2,6-dimethoxyphenol

ChemBase ID: 340389
Molecular Formular: C23H27FN4O3S
Molecular Mass: 458.5488832
Monoisotopic Mass: 458.17878996
SMILES and InChIs

SMILES:
n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1cc(c(c(c1)OC)O)OC)C)CC=C
Canonical SMILES:
C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1cc(OC)c(c(c1)OC)O)C
InChI:
InChI=1S/C23H27FN4O3S/c1-5-9-28-21(25-26-23(28)32-15-16-7-6-8-18(24)10-16)14-27(2)13-17-11-19(30-3)22(29)20(12-17)31-4/h5-8,10-12,29H,1,9,13-15H2,2-4H3
InChIKey:
VHWZMLBYCJQQJL-UHFFFAOYSA-N

Cite this record

CBID:340389 http://www.chembase.cn/molecule-340389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-2,6-dimethoxyphenol
IUPAC Traditional name
4-({[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-2,6-dimethoxyphenol
Synonyms
4-{[({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-2,6-dimethoxyphenol

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 9.32236  H Acceptors
H Donor LogD (pH = 5.5) 3.528492 
LogD (pH = 7.4) 4.0277705  Log P 4.045243 
Molar Refractivity 127.7884 cm3 Polarizability 48.003803 Å3
Polar Surface Area 72.64 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.96  LOG S -4.87 
Polar Surface Area 72.64 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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