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5-methoxy-2-[({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol

ChemBase ID: 510141
Molecular Formular: C23H30N4O3S
Molecular Mass: 442.5743
Monoisotopic Mass: 442.20386184
SMILES and InChIs

SMILES:
n1(c(nnc1SCC(C)C)CN(Cc1c(cc(cc1)OC)O)C)c1cc(OC)ccc1
Canonical SMILES:
COc1ccc(c(c1)O)CN(Cc1nnc(n1c1cccc(c1)OC)SCC(C)C)C
InChI:
InChI=1S/C23H30N4O3S/c1-16(2)15-31-23-25-24-22(27(23)18-7-6-8-19(11-18)29-4)14-26(3)13-17-9-10-20(30-5)12-21(17)28/h6-12,16,28H,13-15H2,1-5H3
InChIKey:
CBCLTOMJESDOJO-UHFFFAOYSA-N

Cite this record

CBID:510141 http://www.chembase.cn/molecule-510141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-[({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol
IUPAC Traditional name
5-methoxy-2-[({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol
Synonyms
2-{[{[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]methyl}-5-methoxyphenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40479219 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.703955  H Acceptors
H Donor LogD (pH = 5.5) 3.0757408 
LogD (pH = 7.4) 4.2343473  Log P 4.240151 
Molar Refractivity 137.6378 cm3 Polarizability 49.252323 Å3
Polar Surface Area 72.64 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.29  LOG S -4.61 
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

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