tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate

C14H21F3N4O3 — CID 122268687

IUPACtert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)OC(C)(C)C)CC2)c1=O
InChIInChI=1S/C14H21F3N4O3/c1-13(2,3)24-12(23)20-7-5-9(6-8-20)21-11(22)19(4)10(18-21)14(15,16)17/h9H,5-8H2,1-4H3
InChIKeyMETOHIUNPHXZST-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.17
Rot. Bonds1

About tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate (PubChem CID 122268687) has the molecular formula C14H21F3N4O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
PubChem CID122268687
Molecular FormulaC14H21F3N4O3
Molecular Weight350.34 g/mol
Exact Mass350.16
IUPAC Nametert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)OC(C)(C)C)CC2)c1=O
InChIInChI=1S/C14H21F3N4O3/c1-13(2,3)24-12(23)20-7-5-9(6-8-20)21-11(22)19(4)10(18-21)14(15,16)17/h9H,5-8H2,1-4H3
InChIKeyMETOHIUNPHXZST-UHFFFAOYSA-N
XLogP2.17
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate (CID 122268687) is tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)OC(C)(C)C)CC2)c1=O.
What is the InChIKey of tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is METOHIUNPHXZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3/c1-13(2,3)24-12(23)20-7-5-9(6-8-20)21-11(22)19(4)10(18-21)14(15,16)17/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 350.34 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122268687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).