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

C13H19F3N4O2 — CID 124728437

IUPAC1-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1CCOC[C@@H]1c1ncn(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/t10-/m1/s1
InChIKeyDLBJSQXPBYPNBT-SNVBAGLBSA-N
MW320.32 g/mol
LogP1.93
Rot. Bonds5

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

1-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one (PubChem CID 124728437) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is 1-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one
PubChem CID124728437
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Name1-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1CCOC[C@@H]1c1ncn(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/t10-/m1/s1
InChIKeyDLBJSQXPBYPNBT-SNVBAGLBSA-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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Related Compounds

(3R)-4-(5-fluoroquinazolin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
CID 124882303
tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate
CID 100761156
1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
CID 146131776
(3S)-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
CID 124739953
2-cyclopentyl-1-[(3R)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
CID 97346611
1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124940280
tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate
CID 177148199
3-(3,5-dimethylphenoxy)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]propan-1-one
CID 75470555
1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone
CID 136521396
1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid
CID 83818519
[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone
CID 97346582
1-[3-(1-methylpyrrol-2-yl)morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 75508325

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one?
The IUPAC name of 1-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one (CID 124728437) is 1-[(3S)-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-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one?
The canonical SMILES for 1-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one is CCCCC(=O)N1CCOC[C@@H]1c1ncn(CC(F)(F)F)n1.
What is the InChIKey of 1-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one?
The InChIKey is DLBJSQXPBYPNBT-SNVBAGLBSA-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/t10-/m1/s1.
What are the key properties of 1-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one?
1-[(3S)-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-[(3S)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholin-4-yl]pentan-1-one is sourced from PubChem (CID 124728437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).