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

C22H22N6O — CID 52915113

IUPAC3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole
SMILESc1ccc(CN2CCC(n3cc(-c4noc(-c5ccccc5)n4)nn3)CC2)cc1
InChIInChI=1S/C22H22N6O/c1-3-7-17(8-4-1)15-27-13-11-19(12-14-27)28-16-20(24-26-28)21-23-22(29-25-21)18-9-5-2-6-10-18/h1-10,16,19H,11-15H2
InChIKeyPCWMARCDSMBBLT-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.83
Rot. Bonds5

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

3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 52915113) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole
PubChem CID52915113
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole
SMILESc1ccc(CN2CCC(n3cc(-c4noc(-c5ccccc5)n4)nn3)CC2)cc1
InChIInChI=1S/C22H22N6O/c1-3-7-17(8-4-1)15-27-13-11-19(12-14-27)28-16-20(24-26-28)21-23-22(29-25-21)18-9-5-2-6-10-18/h1-10,16,19H,11-15H2
InChIKeyPCWMARCDSMBBLT-UHFFFAOYSA-N
XLogP3.83
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole (CID 52915113) is 3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole is c1ccc(CN2CCC(n3cc(-c4noc(-c5ccccc5)n4)nn3)CC2)cc1.
What is the InChIKey of 3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is PCWMARCDSMBBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-3-7-17(8-4-1)15-27-13-11-19(12-14-27)28-16-20(24-26-28)21-23-22(29-25-21)18-9-5-2-6-10-18/h1-10,16,19H,11-15H2.
What are the key properties of 3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole?
3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 386.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 52915113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).