tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate

C20H24N6O3 — CID 51050405

IUPACtert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1
InChIInChI=1S/C20H24N6O3/c1-20(2,3)29-19(27)25-11-9-15(10-12-25)26-13-16(21-24-26)18-23-22-17(28-18)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3
InChIKeyXAFUZUWFTPXXAV-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate (PubChem CID 51050405) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate
PubChem CID51050405
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nametert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1
InChIInChI=1S/C20H24N6O3/c1-20(2,3)29-19(27)25-11-9-15(10-12-25)26-13-16(21-24-26)18-23-22-17(28-18)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3
InChIKeyXAFUZUWFTPXXAV-UHFFFAOYSA-N
XLogP3.57
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate (CID 51050405) is tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XAFUZUWFTPXXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-20(2,3)29-19(27)25-11-9-15(10-12-25)26-13-16(21-24-26)18-23-22-17(28-18)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 51050405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).