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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
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ChemBase ID:
341133
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Molecular Formular:
C16H19F3N4O
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Molecular Mass:
340.3434696
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Monoisotopic Mass:
340.15109591
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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
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Cite this record
CBID:341133 http://www.chembase.cn/molecule-341133.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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N,N-dimethyl-3-[5-(oxolan-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline
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Synonyms
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N,N-dimethyl-3-[3-(tetrahydrofuran-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]aniline
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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3.3619182
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LogD (pH = 7.4)
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3.4153407
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Log P
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3.416066
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Molar Refractivity
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107.7359 cm3
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Polarizability
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31.458218 Å3
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Polar Surface Area
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43.18 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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0
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Log P
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3.12
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LOG S
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-4.35
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Polar Surface Area
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43.18 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent