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

C25H20FN5OS — CID 60594862

IUPAC2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(-n2c(SC(C)c3nnc(-c4ccccc4)o3)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C25H20FN5OS/c1-16-12-14-19(15-13-16)31-22(20-10-6-7-11-21(20)26)27-30-25(31)33-17(2)23-28-29-24(32-23)18-8-4-3-5-9-18/h3-15,17H,1-2H3
InChIKeyIPWUWRYBBVWUTR-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.29
Rot. Bonds6

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

2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 60594862) has the molecular formula C25H20FN5OS and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID60594862
Molecular FormulaC25H20FN5OS
Molecular Weight457.53 g/mol
Exact Mass457.14
IUPAC Name2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(-n2c(SC(C)c3nnc(-c4ccccc4)o3)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C25H20FN5OS/c1-16-12-14-19(15-13-16)31-22(20-10-6-7-11-21(20)26)27-30-25(31)33-17(2)23-28-29-24(32-23)18-8-4-3-5-9-18/h3-15,17H,1-2H3
InChIKeyIPWUWRYBBVWUTR-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-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole (CID 60594862) is 2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole is Cc1ccc(-n2c(SC(C)c3nnc(-c4ccccc4)o3)nnc2-c2ccccc2F)cc1.
What is the InChIKey of 2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is IPWUWRYBBVWUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5OS/c1-16-12-14-19(15-13-16)31-22(20-10-6-7-11-21(20)26)27-30-25(31)33-17(2)23-28-29-24(32-23)18-8-4-3-5-9-18/h3-15,17H,1-2H3.
What are the key properties of 2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?
2-[1-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-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-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 60594862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).