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

C12H17F3N4O3 — CID 122268636

IUPACethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C12H17F3N4O3/c1-3-22-11(21)18-6-4-8(5-7-18)19-10(20)17(2)9(16-19)12(13,14)15/h8H,3-7H2,1-2H3
InChIKeyFNLXRFKBUYQMQH-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.39
Rot. Bonds2

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

ethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate (PubChem CID 122268636) has the molecular formula C12H17F3N4O3 and a molecular weight of 322.29 g/mol. Its IUPAC name is ethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
PubChem CID122268636
Molecular FormulaC12H17F3N4O3
Molecular Weight322.29 g/mol
Exact Mass322.13
IUPAC Nameethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C12H17F3N4O3/c1-3-22-11(21)18-6-4-8(5-7-18)19-10(20)17(2)9(16-19)12(13,14)15/h8H,3-7H2,1-2H3
InChIKeyFNLXRFKBUYQMQH-UHFFFAOYSA-N
XLogP1.39
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate (CID 122268636) is ethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1.
What is the InChIKey of ethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FNLXRFKBUYQMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O3/c1-3-22-11(21)18-6-4-8(5-7-18)19-10(20)17(2)9(16-19)12(13,14)15/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 322.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122268636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).