4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile

C26H17ClN6O3S — CID 142613960

IUPAC4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2nnc(/C=C/c3cnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
InChIInChI=1S/C26H17ClN6O3S/c1-37(34,35)20-11-12-22(29-16-20)25-32-31-24(33(25)23-5-3-2-4-21(23)27)13-10-19-15-30-26(36-19)18-8-6-17(14-28)7-9-18/h2-13,15-16H,1H3/b13-10+
InChIKeySCNJIQFMZGADHL-JLHYYAGUSA-N
MW528.98 g/mol
LogP5.08
Rot. Bonds6

About 4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile

4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile (PubChem CID 142613960) has the molecular formula C26H17ClN6O3S and a molecular weight of 528.98 g/mol. Its IUPAC name is 4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile
PubChem CID142613960
Molecular FormulaC26H17ClN6O3S
Molecular Weight528.98 g/mol
Exact Mass528.08
IUPAC Name4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2nnc(/C=C/c3cnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
InChIInChI=1S/C26H17ClN6O3S/c1-37(34,35)20-11-12-22(29-16-20)25-32-31-24(33(25)23-5-3-2-4-21(23)27)13-10-19-15-30-26(36-19)18-8-6-17(14-28)7-9-18/h2-13,15-16H,1H3/b13-10+
InChIKeySCNJIQFMZGADHL-JLHYYAGUSA-N
XLogP5.08
TPSA127.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.98
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile (CID 142613960) is 4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile is CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3cnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1.
What is the InChIKey of 4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile?
The InChIKey is SCNJIQFMZGADHL-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H17ClN6O3S/c1-37(34,35)20-11-12-22(29-16-20)25-32-31-24(33(25)23-5-3-2-4-21(23)27)13-10-19-15-30-26(36-19)18-8-6-17(14-28)7-9-18/h2-13,15-16H,1H3/b13-10+.
What are the key properties of 4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile?
4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile has a molecular weight of 528.98 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile is sourced from PubChem (CID 142613960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).