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methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})[(4-phenylphenyl)methyl]amine

ChemBase ID: 322163
Molecular Formular: C23H28N4OS
Molecular Mass: 408.55962
Monoisotopic Mass: 408.19838254
SMILES and InChIs

SMILES:
n1(c(nnc1SC)CN(Cc1ccc(c2ccccc2)cc1)C)CC1OCCC1
Canonical SMILES:
CSc1nnc(n1CC1CCCO1)CN(Cc1ccc(cc1)c1ccccc1)C
InChI:
InChI=1S/C23H28N4OS/c1-26(15-18-10-12-20(13-11-18)19-7-4-3-5-8-19)17-22-24-25-23(29-2)27(22)16-21-9-6-14-28-21/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3
InChIKey:
XRAZFKREPUIVIZ-UHFFFAOYSA-N

Cite this record

CBID:322163 http://www.chembase.cn/molecule-322163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})[(4-phenylphenyl)methyl]amine
IUPAC Traditional name
methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})[(4-phenylphenyl)methyl]amine
Synonyms
(4-biphenylylmethyl)methyl{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

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)
Polarizability 47.88979 Å3 Polar Surface Area 43.18 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 3.3765361  LogD (pH = 7.4) 4.2024946 
Log P 4.235318  Molar Refractivity 122.2311 cm3
Polar Surface Area 43.18 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 2.66  LOG S -4.79 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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