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

C22H16FN5O2S2 — CID 4855509

IUPAC2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESFc1ccccc1OCc1nnc(SCc2nnc(-c3cccs3)o2)n1-c1ccccc1
InChIInChI=1S/C22H16FN5O2S2/c23-16-9-4-5-10-17(16)29-13-19-24-27-22(28(19)15-7-2-1-3-8-15)32-14-20-25-26-21(30-20)18-11-6-12-31-18/h1-12H,13-14H2
InChIKeyLLFSPKZCNSELSR-UHFFFAOYSA-N
MW465.54 g/mol
LogP5.39
Rot. Bonds8

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

2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 4855509) has the molecular formula C22H16FN5O2S2 and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID4855509
Molecular FormulaC22H16FN5O2S2
Molecular Weight465.54 g/mol
Exact Mass465.07
IUPAC Name2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESFc1ccccc1OCc1nnc(SCc2nnc(-c3cccs3)o2)n1-c1ccccc1
InChIInChI=1S/C22H16FN5O2S2/c23-16-9-4-5-10-17(16)29-13-19-24-27-22(28(19)15-7-2-1-3-8-15)32-14-20-25-26-21(30-20)18-11-6-12-31-18/h1-12H,13-14H2
InChIKeyLLFSPKZCNSELSR-UHFFFAOYSA-N
XLogP5.39
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 4855509) is 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is Fc1ccccc1OCc1nnc(SCc2nnc(-c3cccs3)o2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is LLFSPKZCNSELSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2S2/c23-16-9-4-5-10-17(16)29-13-19-24-27-22(28(19)15-7-2-1-3-8-15)32-14-20-25-26-21(30-20)18-11-6-12-31-18/h1-12H,13-14H2.
What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 465.54 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 4855509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).