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N,N-dimethyl-3-[3-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]aniline

ChemBase ID: 341133
Molecular Formular: C16H19F3N4O
Molecular Mass: 340.3434696
Monoisotopic Mass: 340.15109591
SMILES and InChIs

SMILES:
n1c(n(nc1C1COCC1)CC(F)(F)F)c1cc(N(C)C)ccc1
Canonical SMILES:
CN(c1cccc(c1)c1nc(nn1CC(F)(F)F)C1COCC1)C
InChI:
InChI=1S/C16H19F3N4O/c1-22(2)13-5-3-4-11(8-13)15-20-14(12-6-7-24-9-12)21-23(15)10-16(17,18)19/h3-5,8,12H,6-7,9-10H2,1-2H3
InChIKey:
NBPXSUZIZDTHJE-UHFFFAOYSA-N

Cite this record

CBID:341133 http://www.chembase.cn/molecule-341133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethyl-3-[3-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]aniline
IUPAC Traditional name
N,N-dimethyl-3-[5-(oxolan-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline
Synonyms
N,N-dimethyl-3-[3-(tetrahydrofuran-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]aniline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13977480 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.3619182  LogD (pH = 7.4) 3.4153407 
Log P 3.416066  Molar Refractivity 107.7359 cm3
Polarizability 31.458218 Å3 Polar Surface Area 43.18 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.12  LOG S -4.35 
Polar Surface Area 43.18 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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