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5-(2,6-dimethoxyphenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-triazin-3-amine
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ChemBase ID:
320677
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Molecular Formular:
C19H17F3N4O2
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Molecular Mass:
390.3590896
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Monoisotopic Mass:
390.13036046
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SMILES and InChIs
SMILES:
c1(c2c(OC)cccc2OC)nc(nnc1)NCc1cc(C(F)(F)F)ccc1
Canonical SMILES:
COc1cccc(c1c1cnnc(n1)NCc1cccc(c1)C(F)(F)F)OC
InChI:
InChI=1S/C19H17F3N4O2/c1-27-15-7-4-8-16(28-2)17(15)14-11-24-26-18(25-14)23-10-12-5-3-6-13(9-12)19(20,21)22/h3-9,11H,10H2,1-2H3,(H,23,25,26)
InChIKey:
XZGZQMXHIVVUJH-UHFFFAOYSA-N
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Cite this record
CBID:320677 http://www.chembase.cn/molecule-320677.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(2,6-dimethoxyphenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-triazin-3-amine
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IUPAC Traditional name
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5-(2,6-dimethoxyphenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-triazin-3-amine
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Synonyms
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5-(2,6-dimethoxyphenyl)-N-[3-(trifluoromethyl)benzyl]-1,2,4-triazin-3-amine
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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)
Acid pKa
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12.762726
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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3.5415716
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LogD (pH = 7.4)
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3.5415823
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Log P
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3.5415845
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Molar Refractivity
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101.0023 cm3
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Polarizability
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37.234726 Å3
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Polar Surface Area
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69.16 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.28
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LOG S
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-5.68
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Polar Surface Area
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69.16 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent