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Oprea1_150501,ZINC00923998,BAS 03790536, methyl,2-([1,2,4]triazolo[1,5

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摘 要:Oprea1_150501,ZINC00923998,BAS 03790536, methyl,2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6,7,,8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxylate,Canonical SMILES: COC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=NN4C=CC=NC4=N3,InChI: InChI=1/C17H17N
[Synonyms]
Oprea1_150501
ZINC00923998
BAS 03790536

[Structure]
Oprea1_150501,ZINC00923998,BAS 03790536, methyl,2-([1,2,4]triazolo[1,5

[ Properties Computed from Structure]
Molecular Weight371.41358 [g/mol]
Molecular FormulaC17H17N5O3S
XLogP0.3
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count4
Tautomer Count4
Exact Mass371.10521
MonoIsotopic Mass371.10521
Topological Polar Surface Area98.5
Heavy Atom Count26
Formal Charge0
Complexity551
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: methyl
2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6,7,
8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxylate
Canonical SMILES: COC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=NN4C=CC=NC4=N3
InChI: InChI=1/C17H17N5O3S/c1-25-16(24)12-10-6-3-2-4-7-11(10)26-15(12)20-14(23)
13-19-17-18-8-5-9-22(17)21-13/h5,8-9H,2-4,6-7H2,1H3,(H,20,23)/f/h20H

 
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