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(7S)-2-[(4-fluorophenyl)sulfonylamino]-7-phenyl-6,7-dihydro-[1,2,,4]t

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摘 要: (7S)-2-[(4-fluorophenyl)sulfonylamino]-7-phenyl-6,7-dihydro-[1,2,,4]triazolo[1,5-a]pyrimidin-5-olate,Canonical SMILES: C1C(N2C(=NC(=N2)NS(=O)(=O)C3=CC=C(C=C3)F)N=C1[O-])C4=CC=CC=C4,Isomeric SMILES: C1[C@H](N2C(=NC(=N2)NS(=O)(=O)C3=CC=C(C=C3)F)N=C1[O
[Synonyms]

[Structure]
 (7S)-2-[(4-fluorophenyl)sulfonylamino]-7-phenyl-6,7-dihydro-[1,2,,4]t

[ Properties Computed from Structure]
Molecular Weight386.380223 [g/mol]
Molecular FormulaC17H13FN5O3S-
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count4
Tautomer Count2
Exact Mass386.072313
MonoIsotopic Mass386.072313
Topological Polar Surface Area112
Heavy Atom Count27
Formal Charge-1
Complexity656
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (7S)-2-[(4-fluorophenyl)sulfonylamino]-7-phenyl-6,7-dihydro-[1,2,
4]triazolo[1,5-a]pyrimidin-5-olate
Canonical SMILES: C1C(N2C(=NC(=N2)NS(=O)(=O)C3=CC=C(C=C3)F)N=C1[O-])C4=CC=CC=C4
Isomeric SMILES: C1[C@H](N2C(=NC(=N2)NS(=O)(=O)C3=CC=C(C=C3)F)N=C1[O-])C4=CC=CC=C4
InChI: InChI=1/C17H14FN5O3S/c18-12-6-8-13(9-7-12)27(25,
26)22-16-20-17-19-15(24)10-14(23(17)21-16)11-4-2-1-3-5-11/h1-9,14H,10H2,
(H2,19,20,21,22,24)/p-1/t14-/m0/s1/fC17H13FN5O3S/h22H/q-1

 
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