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2-[[4-(4-methoxyphenyl)-5-[[(4-methylphenyl)amino]methyl]-1,2,,4-tria

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摘 要: 2-[[4-(4-methoxyphenyl)-5-[[(4-methylphenyl)amino]methyl]-1,2,,4-triazol-3-yl]sulfanyl]acetic acid,Canonical SMILES: CC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)O,InChI: InChI=1/C19H20N4O3S/c1-13-3-5-14(6-4-13)20-11-17-21-22-19(27-12-18(24),25)
[Synonyms]

[Structure]
 2-[[4-(4-methoxyphenyl)-5-[[(4-methylphenyl)amino]methyl]-1,2,,4-tria

[ Properties Computed from Structure]
Molecular Weight384.4521 [g/mol]
Molecular FormulaC19H20N4O3S
XLogP4.5
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count8
Exact Mass384.125611
MonoIsotopic Mass384.125611
Topological Polar Surface Area89.3
Heavy Atom Count27
Formal Charge0
Complexity468
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[4-(4-methoxyphenyl)-5-[[(4-methylphenyl)amino]methyl]-1,2,
4-triazol-3-yl]sulfanyl]acetic acid
Canonical SMILES: CC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)O
InChI: InChI=1/C19H20N4O3S/c1-13-3-5-14(6-4-13)20-11-17-21-22-19(27-12-18(24)
25)23(17)15-7-9-16(26-2)10-8-15/h3-10,20H,11-12H2,1-2H3,(H,24,25)/f/h24H

 
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