2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole

C25H19ClN6O4S — CID 57378503

IUPAC2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(/C=C/c3nnc(-c4ccc(S(C)(=O)=O)cc4)n3-c3ccccc3Cl)o2)ccn1
InChIInChI=1S/C25H19ClN6O4S/c1-35-23-15-17(13-14-27-23)25-31-29-22(36-25)12-11-21-28-30-24(32(21)20-6-4-3-5-19(20)26)16-7-9-18(10-8-16)37(2,33)34/h3-15H,1-2H3/b12-11+
InChIKeyZZMGWCDCPTVCRS-VAWYXSNFSA-N
MW534.99 g/mol
LogP4.62
Rot. Bonds7

About 2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole

2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (PubChem CID 57378503) has the molecular formula C25H19ClN6O4S and a molecular weight of 534.99 g/mol. Its IUPAC name is 2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
PubChem CID57378503
Molecular FormulaC25H19ClN6O4S
Molecular Weight534.99 g/mol
Exact Mass534.09
IUPAC Name2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(/C=C/c3nnc(-c4ccc(S(C)(=O)=O)cc4)n3-c3ccccc3Cl)o2)ccn1
InChIInChI=1S/C25H19ClN6O4S/c1-35-23-15-17(13-14-27-23)25-31-29-22(36-25)12-11-21-28-30-24(32(21)20-6-4-3-5-19(20)26)16-7-9-18(10-8-16)37(2,33)34/h3-15H,1-2H3/b12-11+
InChIKeyZZMGWCDCPTVCRS-VAWYXSNFSA-N
XLogP4.62
TPSA125.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.99
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (CID 57378503) is 2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(/C=C/c3nnc(-c4ccc(S(C)(=O)=O)cc4)n3-c3ccccc3Cl)o2)ccn1.
What is the InChIKey of 2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The InChIKey is ZZMGWCDCPTVCRS-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H19ClN6O4S/c1-35-23-15-17(13-14-27-23)25-31-29-22(36-25)12-11-21-28-30-24(32(21)20-6-4-3-5-19(20)26)16-7-9-18(10-8-16)37(2,33)34/h3-15H,1-2H3/b12-11+.
What are the key properties of 2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole has a molecular weight of 534.99 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 57378503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).