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Oprea1_575922 2-(5-pyridin-2-yl-1,2,4-triazol-1-yl)-5,6,7,,8-tetrahydr

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摘 要:Oprea1_575922 2-(5-pyridin-2-yl-1,2,4-triazol-1-yl)-5,6,7,,8-tetrahydro-4H-cyclohepta[d]thiophene-3-carbonitrile,Canonical SMILES: C1CCC2=C(CC1)SC(=C2C#N)N3C(=NC=N3)C4=CC=CC=N4,InChI: InChI=1/C17H15N5S/c18-10-13-12-6-2-1-3-8-15(12)23-17(13)22-16(20-1
[Synonyms]
Oprea1_575922
[Structure]
Oprea1_575922 2-(5-pyridin-2-yl-1,2,4-triazol-1-yl)-5,6,7,,8-tetrahydr

[ Properties Computed from Structure]
Molecular Weight321.3995 [g/mol]
Molecular FormulaC17H15N5S
XLogP2.1
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count2
Exact Mass321.104816
MonoIsotopic Mass321.104816
Topological Polar Surface Area67.4
Heavy Atom Count23
Formal Charge0
Complexity463
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-(5-pyridin-2-yl-1,2,4-triazol-1-yl)-5,6,7,
8-tetrahydro-4H-cyclohepta[d]thiophene-3-carbonitrile
Canonical SMILES: C1CCC2=C(CC1)SC(=C2C#N)N3C(=NC=N3)C4=CC=CC=N4
InChI: InChI=1/C17H15N5S/c18-10-13-12-6-2-1-3-8-15(12)23-17(13)22-16(20-11-21-
22)14-7-4-5-9-19-14/h4-5,7,9,11H,1-3,6,8H2

 
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