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

C12H17F3N4O3 — CID 71928775

IUPAC1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCCc1nc(C2CN(C(=O)COCC(F)(F)F)CCO2)n[nH]1
InChIInChI=1S/C12H17F3N4O3/c1-2-9-16-11(18-17-9)8-5-19(3-4-22-8)10(20)6-21-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17,18)
InChIKeyQXLGRMSQSPGFQW-UHFFFAOYSA-N
MW322.29 g/mol
LogP0.85
Rot. Bonds5

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

1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 71928775) has the molecular formula C12H17F3N4O3 and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID71928775
Molecular FormulaC12H17F3N4O3
Molecular Weight322.29 g/mol
Exact Mass322.13
IUPAC Name1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCCc1nc(C2CN(C(=O)COCC(F)(F)F)CCO2)n[nH]1
InChIInChI=1S/C12H17F3N4O3/c1-2-9-16-11(18-17-9)8-5-19(3-4-22-8)10(20)6-21-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17,18)
InChIKeyQXLGRMSQSPGFQW-UHFFFAOYSA-N
XLogP0.85
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 71928775) is 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone is CCc1nc(C2CN(C(=O)COCC(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]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is QXLGRMSQSPGFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O3/c1-2-9-16-11(18-17-9)8-5-19(3-4-22-8)10(20)6-21-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17,18).
What are the key properties of 1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 322.29 g/mol, XLogP of 0.85, 5 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]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 71928775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).