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NSC135752,ZINC01722117,4784-15-0, 2-(4,6-diamino-1,3,5-triazin-2-yl)be

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摘 要:NSC135752,ZINC01722117,4784-15-0, 2-(4,6-diamino-1,3,5-triazin-2-yl)benzonitrile,Canonical SMILES: C1=CC=C(C(=C1)C#N)C2=NC(=NC(=N2)N)N,InChI: InChI=1/C10H8N6/c11-5-6-3-1-2-4-7(6)8-14-9(12)16-10(13)15-8/h1-4H,(H4,,12,13,14,15,16)/f/h12-13H2,Molecular
[Synonyms]
NSC135752
ZINC01722117
4784-15-0

[Structure]
NSC135752,ZINC01722117,4784-15-0, 2-(4,6-diamino-1,3,5-triazin-2-yl)be

[ Properties Computed from Structure]
Molecular Weight212.21072 [g/mol]
Molecular FormulaC10H8N6
XLogP0.5
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count1
Tautomer Count5
Exact Mass212.081044
MonoIsotopic Mass212.081044
Topological Polar Surface Area115
Heavy Atom Count16
Formal Charge0
Complexity274
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-(4,6-diamino-1,3,5-triazin-2-yl)benzonitrile
Canonical SMILES: C1=CC=C(C(=C1)C#N)C2=NC(=NC(=N2)N)N
InChI: InChI=1/C10H8N6/c11-5-6-3-1-2-4-7(6)8-14-9(12)16-10(13)15-8/h1-4H,(H4,
12,13,14,15,16)/f/h12-13H2

 
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