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

C13H19F3N4O2 — CID 162534730

IUPACtert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnnc2C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)19-6-4-9(5-7-19)20-8-17-18-10(20)13(14,15)16/h8-9H,4-7H2,1-3H3
InChIKeyHRCRHYJRSTTYHQ-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.87
Rot. Bonds1

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

tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate (PubChem CID 162534730) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate
PubChem CID162534730
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Nametert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnnc2C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)19-6-4-9(5-7-19)20-8-17-18-10(20)13(14,15)16/h8-9H,4-7H2,1-3H3
InChIKeyHRCRHYJRSTTYHQ-UHFFFAOYSA-N
XLogP2.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate (CID 162534730) is tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cnnc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
The InChIKey is HRCRHYJRSTTYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)19-6-4-9(5-7-19)20-8-17-18-10(20)13(14,15)16/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162534730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).