1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H19F3N4O3 — CID 71928811

IUPAC1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCc1nc(C2CN(C(=O)CCOCC(F)(F)F)CCO2)n[nH]1
InChIInChI=1S/C13H19F3N4O3/c1-2-10-17-12(19-18-10)9-7-20(4-6-23-9)11(21)3-5-22-8-13(14,15)16/h9H,2-8H2,1H3,(H,17,18,19)
InChIKeyOEAIVSHINGIQJD-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.24
Rot. Bonds6

About 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 71928811) has the molecular formula C13H19F3N4O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID71928811
Molecular FormulaC13H19F3N4O3
Molecular Weight336.31 g/mol
Exact Mass336.14
IUPAC Name1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCc1nc(C2CN(C(=O)CCOCC(F)(F)F)CCO2)n[nH]1
InChIInChI=1S/C13H19F3N4O3/c1-2-10-17-12(19-18-10)9-7-20(4-6-23-9)11(21)3-5-22-8-13(14,15)16/h9H,2-8H2,1H3,(H,17,18,19)
InChIKeyOEAIVSHINGIQJD-UHFFFAOYSA-N
XLogP1.24
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 71928811) is 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is CCc1nc(C2CN(C(=O)CCOCC(F)(F)F)CCO2)n[nH]1.
What is the InChIKey of 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is OEAIVSHINGIQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O3/c1-2-10-17-12(19-18-10)9-7-20(4-6-23-9)11(21)3-5-22-8-13(14,15)16/h9H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 336.31 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 71928811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).