5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C21H23F3N6OS — CID 60564838

IUPAC5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccccc1-n1c(CN2CCCCC2)nnc1SCc1noc(C2CC2)n1
InChIInChI=1S/C21H23F3N6OS/c22-21(23,24)15-6-2-3-7-16(15)30-18(12-29-10-4-1-5-11-29)26-27-20(30)32-13-17-25-19(31-28-17)14-8-9-14/h2-3,6-7,14H,1,4-5,8-13H2
InChIKeyVXECRGZPJBYWFG-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.82
Rot. Bonds7

About 5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 60564838) has the molecular formula C21H23F3N6OS and a molecular weight of 464.52 g/mol. Its IUPAC name is 5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID60564838
Molecular FormulaC21H23F3N6OS
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccccc1-n1c(CN2CCCCC2)nnc1SCc1noc(C2CC2)n1
InChIInChI=1S/C21H23F3N6OS/c22-21(23,24)15-6-2-3-7-16(15)30-18(12-29-10-4-1-5-11-29)26-27-20(30)32-13-17-25-19(31-28-17)14-8-9-14/h2-3,6-7,14H,1,4-5,8-13H2
InChIKeyVXECRGZPJBYWFG-UHFFFAOYSA-N
XLogP4.82
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 60564838) is 5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is FC(F)(F)c1ccccc1-n1c(CN2CCCCC2)nnc1SCc1noc(C2CC2)n1.
What is the InChIKey of 5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is VXECRGZPJBYWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6OS/c22-21(23,24)15-6-2-3-7-16(15)30-18(12-29-10-4-1-5-11-29)26-27-20(30)32-13-17-25-19(31-28-17)14-8-9-14/h2-3,6-7,14H,1,4-5,8-13H2.
What are the key properties of 5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 464.52 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60564838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).