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

C23H16FN5OS — CID 16532061

IUPAC2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H16FN5OS/c24-18-11-13-19(14-12-18)29-21(16-7-3-1-4-8-16)26-28-23(29)31-15-20-25-27-22(30-20)17-9-5-2-6-10-17/h1-14H,15H2
InChIKeyALFLBCNNYKQEJN-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.42
Rot. Bonds6

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

2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 16532061) has the molecular formula C23H16FN5OS and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID16532061
Molecular FormulaC23H16FN5OS
Molecular Weight429.48 g/mol
Exact Mass429.11
IUPAC Name2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H16FN5OS/c24-18-11-13-19(14-12-18)29-21(16-7-3-1-4-8-16)26-28-23(29)31-15-20-25-27-22(30-20)17-9-5-2-6-10-17/h1-14H,15H2
InChIKeyALFLBCNNYKQEJN-UHFFFAOYSA-N
XLogP5.42
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 16532061) is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is Fc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is ALFLBCNNYKQEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5OS/c24-18-11-13-19(14-12-18)29-21(16-7-3-1-4-8-16)26-28-23(29)31-15-20-25-27-22(30-20)17-9-5-2-6-10-17/h1-14H,15H2.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 429.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 16532061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).