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(5Z,9S)-9-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-6,7,8,,9-tet

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摘 要: (5Z,9S)-9-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-6,7,8,,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline,Canonical SMILES: C1CC(=CC2=CC=C(C=C2)Br)C3=C(C1)C(N4C(=NC=N4)N3)C5=CC=C(C=C5)Br,Isomeric SMILES: C1C/C(=C/C2=CC=C(C=C2)Br)/C3=C(C1)[C@
[Synonyms]

[Structure]
 (5Z,9S)-9-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-6,7,8,,9-tet

[ Properties Computed from Structure]
Molecular Weight498.21312 [g/mol]
Molecular FormulaC22H18Br2N4
XLogP4.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count2
Tautomer Count4
Exact Mass497.987775
MonoIsotopic Mass495.989822
Topological Polar Surface Area42.7
Heavy Atom Count28
Formal Charge0
Complexity632
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5Z,9S)-9-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-6,7,8,
9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
Canonical SMILES: C1CC(=CC2=CC=C(C=C2)Br)C3=C(C1)C(N4C(=NC=N4)N3)C5=CC=C(C=C5)Br
Isomeric SMILES: C1C/C(=C/C2=CC=C(C=C2)Br)/C3=C(C1)[C@@H](N4C(=NC=N4)N3)C5=CC=C(C=C5)Br
InChI: InChI=1/C22H18Br2N4/c23-17-8-4-14(5-9-17)12-16-2-1-3-19-20(16)27-22-25-
13-26-28(22)21(19)15-6-10-18(24)11-7-15/h4-13,21H,1-3H2,(H,25,26,
27)/b16-12-/t21-/m0/s1/f/h27H

 
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