5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole

C18H21FN6O — CID 56916553

IUPAC5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCC(Cc2noc(-c3cn(Cc4ccc(F)cc4)nn3)n2)CC1
InChIInChI=1S/C18H21FN6O/c1-24-8-6-13(7-9-24)10-17-20-18(26-22-17)16-12-25(23-21-16)11-14-2-4-15(19)5-3-14/h2-5,12-13H,6-11H2,1H3
InChIKeyOMVQIPBLBJXMDJ-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.40
Rot. Bonds5

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

5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (PubChem CID 56916553) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
PubChem CID56916553
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCC(Cc2noc(-c3cn(Cc4ccc(F)cc4)nn3)n2)CC1
InChIInChI=1S/C18H21FN6O/c1-24-8-6-13(7-9-24)10-17-20-18(26-22-17)16-12-25(23-21-16)11-14-2-4-15(19)5-3-14/h2-5,12-13H,6-11H2,1H3
InChIKeyOMVQIPBLBJXMDJ-UHFFFAOYSA-N
XLogP2.40
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (CID 56916553) is 5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is CN1CCC(Cc2noc(-c3cn(Cc4ccc(F)cc4)nn3)n2)CC1.
What is the InChIKey of 5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is OMVQIPBLBJXMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-24-8-6-13(7-9-24)10-17-20-18(26-22-17)16-12-25(23-21-16)11-14-2-4-15(19)5-3-14/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 356.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56916553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).