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({1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}(3-fluorophenyl)methyl)dimethylamine

ChemBase ID: 470154
Molecular Formular: C16H23FN4S
Molecular Mass: 322.4440232
Monoisotopic Mass: 322.16274598
SMILES and InChIs

SMILES:
c1(nc(nn1CC)CCSC)C(c1cc(F)ccc1)N(C)C
Canonical SMILES:
CSCCc1nn(c(n1)C(c1cccc(c1)F)N(C)C)CC
InChI:
InChI=1S/C16H23FN4S/c1-5-21-16(18-14(19-21)9-10-22-4)15(20(2)3)12-7-6-8-13(17)11-12/h6-8,11,15H,5,9-10H2,1-4H3
InChIKey:
UQSFAFCPUTUNJS-UHFFFAOYSA-N

Cite this record

CBID:470154 http://www.chembase.cn/molecule-470154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}(3-fluorophenyl)methyl)dimethylamine
IUPAC Traditional name
({2-ethyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}(3-fluorophenyl)methyl)dimethylamine
Synonyms
1-{1-ethyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1-(3-fluorophenyl)-N,N-dimethylmethanamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33907299 external link Add to cart
Data Source Data ID Price
ChemBridge
33907299 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.0696478  LogD (pH = 7.4) 3.6375837 
Log P 3.6527944  Molar Refractivity 103.0337 cm3
Polarizability 34.653873 Å3 Polar Surface Area 33.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.19  LOG S -3.27 
Polar Surface Area 33.95 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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