2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C25H20FN5OS — CID 46824333

IUPAC2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C(C)Sc3nnc(-c4ccccc4)n3-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C25H20FN5OS/c1-16-8-10-19(11-9-16)24-29-28-23(32-24)17(2)33-25-30-27-22(18-6-4-3-5-7-18)31(25)21-14-12-20(26)13-15-21/h3-15,17H,1-2H3
InChIKeyCLLFGWGFTJHFJC-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.29
Rot. Bonds6

About 2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 46824333) has the molecular formula C25H20FN5OS and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID46824333
Molecular FormulaC25H20FN5OS
Molecular Weight457.53 g/mol
Exact Mass457.14
IUPAC Name2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C(C)Sc3nnc(-c4ccccc4)n3-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C25H20FN5OS/c1-16-8-10-19(11-9-16)24-29-28-23(32-24)17(2)33-25-30-27-22(18-6-4-3-5-7-18)31(25)21-14-12-20(26)13-15-21/h3-15,17H,1-2H3
InChIKeyCLLFGWGFTJHFJC-UHFFFAOYSA-N
XLogP6.29
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 46824333) is 2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(C(C)Sc3nnc(-c4ccccc4)n3-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of 2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is CLLFGWGFTJHFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5OS/c1-16-8-10-19(11-9-16)24-29-28-23(32-24)17(2)33-25-30-27-22(18-6-4-3-5-7-18)31(25)21-14-12-20(26)13-15-21/h3-15,17H,1-2H3.
What are the key properties of 2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 457.53 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46824333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).