3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one

C11H15F3N4O2 — CID 95550422

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one
SMILESCc1nc(CCC(=O)N2CCO[C@H](C(F)(F)F)C2)n[nH]1
InChIInChI=1S/C11H15F3N4O2/c1-7-15-9(17-16-7)2-3-10(19)18-4-5-20-8(6-18)11(12,13)14/h8H,2-6H2,1H3,(H,15,16,17)/t8-/m0/s1
InChIKeyWORKMFAHCAAQPR-QMMMGPOBSA-N
MW292.26 g/mol
LogP0.84
Rot. Bonds3

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one

3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one (PubChem CID 95550422) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one
PubChem CID95550422
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one
SMILESCc1nc(CCC(=O)N2CCO[C@H](C(F)(F)F)C2)n[nH]1
InChIInChI=1S/C11H15F3N4O2/c1-7-15-9(17-16-7)2-3-10(19)18-4-5-20-8(6-18)11(12,13)14/h8H,2-6H2,1H3,(H,15,16,17)/t8-/m0/s1
InChIKeyWORKMFAHCAAQPR-QMMMGPOBSA-N
XLogP0.84
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one (CID 95550422) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one is Cc1nc(CCC(=O)N2CCO[C@H](C(F)(F)F)C2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one?
The InChIKey is WORKMFAHCAAQPR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-7-15-9(17-16-7)2-3-10(19)18-4-5-20-8(6-18)11(12,13)14/h8H,2-6H2,1H3,(H,15,16,17)/t8-/m0/s1.
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one?
3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one has a molecular weight of 292.26 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]propan-1-one is sourced from PubChem (CID 95550422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).