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1380672-07-0 | Benzonitrile, 4-[5-[(1E)-2-[4-(2-chlorophenyl)-5-[5-(methylsulfonyl)-2-pyridinyl]-4H-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-
CAS No: 1380672-07-0 Catalog No: AG0017XO MDL No:MFCD28167833
Product Description
Catalog Number:
AG0017XO
Chemical Name:
Benzonitrile, 4-[5-[(1E)-2-[4-(2-chlorophenyl)-5-[5-(methylsulfonyl)-2-pyridinyl]-4H-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-
CAS Number:
1380672-07-0
Molecular Formula:
C25H16ClN7O3S
Molecular Weight:
529.9576
MDL Number:
MFCD28167833
IUPAC Name:
4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonylpyridin-2-yl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile
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+
InChI Key:
HIWVLHPKZNBSBE-OUKQBFOZSA-N
SMILES:
N#Cc1ccc(cc1)c1nnc(o1)/C=C/c1nnc(n1c1ccccc1Cl)c1ccc(cn1)S(=O)(=O)C
Properties
Complexity:
961
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
529.072g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
529.959g/mol
Monoisotopic Mass:
529.072g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Use of cardioactive drugs in acute myocardial infarction. | Heart & lung : the journal of critical care 19760101 |
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