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

C21H20FN5OS — CID 2530949

IUPAC2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCC(C)Cn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccccc1F
InChIInChI=1S/C21H20FN5OS/c1-14(2)12-27-19(16-10-6-7-11-17(16)22)24-26-21(27)29-13-18-23-25-20(28-18)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyOHUPMKXKGBVACW-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.08
Rot. Bonds7

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

2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 2530949) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID2530949
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCC(C)Cn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccccc1F
InChIInChI=1S/C21H20FN5OS/c1-14(2)12-27-19(16-10-6-7-11-17(16)22)24-26-21(27)29-13-18-23-25-20(28-18)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyOHUPMKXKGBVACW-UHFFFAOYSA-N
XLogP5.08
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 2530949) is 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is CC(C)Cn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is OHUPMKXKGBVACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-14(2)12-27-19(16-10-6-7-11-17(16)22)24-26-21(27)29-13-18-23-25-20(28-18)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 409.49 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 2530949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).