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G007-LK

CAT: 0127-BUP03860-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03860-01Size:2 mg
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CAS Number
1380672-07-0
Purity
=95%
Smiles
CS(=O)(=O)c1ccc(nc1)-c1nnc(\C=C\c2nnc(o2)-c2ccc(cc2)C#N)n1-c1ccccc1Cl

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
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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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