1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one

C13H19F3N4O2 — CID 119053076

IUPAC1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1CCOCC1c1ncn(CC(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O2/c1-2-3-4-11(21)20-5-6-22-7-10(20)12-17-9-19(18-12)8-13(14,15)16/h9-10H,2-8H2,1H3
InChIKeyDLBJSQXPBYPNBT-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.93
Rot. Bonds5

About 1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one

1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one (PubChem CID 119053076) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is 1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one
PubChem CID119053076
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Name1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1CCOCC1c1ncn(CC(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O2/c1-2-3-4-11(21)20-5-6-22-7-10(20)12-17-9-19(18-12)8-13(14,15)16/h9-10H,2-8H2,1H3
InChIKeyDLBJSQXPBYPNBT-UHFFFAOYSA-N
XLogP1.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one?
The IUPAC name of 1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one (CID 119053076) is 1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one.
What is the SMILES notation for 1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one?
The canonical SMILES for 1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one is CCCCC(=O)N1CCOCC1c1ncn(CC(F)(F)F)n1.
What is the InChIKey of 1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one?
The InChIKey is DLBJSQXPBYPNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-2-3-4-11(21)20-5-6-22-7-10(20)12-17-9-19(18-12)8-13(14,15)16/h9-10H,2-8H2,1H3.
What are the key properties of 1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one?
1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one has a molecular weight of 320.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one is sourced from PubChem (CID 119053076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).