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(4-phenylbutan-2-yl)[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

ChemBase ID: 866104
Molecular Formular: C14H20N4S
Molecular Mass: 276.4004
Monoisotopic Mass: 276.14086766
SMILES and InChIs

SMILES:
n1c([nH]nc1)SCCNC(CCc1ccccc1)C
Canonical SMILES:
CC(CCc1ccccc1)NCCSc1ncn[nH]1
InChI:
InChI=1S/C14H20N4S/c1-12(7-8-13-5-3-2-4-6-13)15-9-10-19-14-16-11-17-18-14/h2-6,11-12,15H,7-10H2,1H3,(H,16,17,18)
InChIKey:
FIQOFWGSFCHGBS-UHFFFAOYSA-N

Cite this record

CBID:866104 http://www.chembase.cn/molecule-866104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-phenylbutan-2-yl)[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine
IUPAC Traditional name
(4-phenylbutan-2-yl)[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
Synonyms
(1-methyl-3-phenylpropyl)[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 7.212399  H Acceptors
H Donor LogD (pH = 5.5) 0.13032115 
LogD (pH = 7.4) 1.2521769  Log P 1.4631734 
Molar Refractivity 82.4667 cm3 Polarizability 31.421703 Å3
Polar Surface Area 53.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.0  LOG S -2.77 
Polar Surface Area 53.6 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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