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G007-LK 100mg

CAT: 0628-A15528-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A15528-100Size:100 mg
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CAS Number
1380672-07-0

Chemical Information

4-{5-[(E)-2-{4-(2-Chlorophenyl)-5-[5-(Methylsulfonyl)pyridin-2-Yl]-4h-1,2,4-Triazol-3-Yl}ethenyl]-1,3,4-Oxadiazol-2-Yl}benzonitrile
CAS Number1380672-07-0
PubChem CID67960134
IUPAC Name4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile
Molecular FormulaC25H16ClN7O3S
Molecular Weight530.0
XLogP3.1
Topological Polar Surface Area149
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity961
SMILES
CS(=O)(=O)C1=CN=C(C=C1)C2=NN=C(N2C3=CC=CC=C3Cl)/C=C/C4=NN=C(O4)C5=CC=C(C=C5)C#N
InChI
InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+
InChIKey
HIWVLHPKZNBSBE-OUKQBFOZSA-N
Chemical Structure
2D Structure
2D structure of 4-{5-[(E)-2-{4-(2-Chlorophenyl)-5-[5-(Methylsulfonyl)pyridin-2-Yl]-4h-1,2,4-Triazol-3-Yl}ethenyl]-1,3,4-Oxadiazol-2-Yl}benzonitrile
CAS: 1380672-07-0
CID: 67960134
Formula: C25H16ClN7O3S
MW: 530.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.0
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass529.0723863
Monoisotopic Mass529.0723863
Topological Polar Surface Area149 Ų
Heavy Atom Count37
Formal Charge0
Complexity961
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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