1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C11H18N4O2 — CID 94178820

IUPAC1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCn2cncn2)C[C@H](C)O1
InChIInChI=1S/C11H18N4O2/c1-9-5-14(6-10(2)17-9)11(16)3-4-15-8-12-7-13-15/h7-10H,3-6H2,1-2H3/t9-,10+
InChIKeyRURVGSWLCIGJDM-AOOOYVTPSA-N
MW238.29 g/mol
LogP0.30
Rot. Bonds3

About 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 94178820) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID94178820
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCn2cncn2)C[C@H](C)O1
InChIInChI=1S/C11H18N4O2/c1-9-5-14(6-10(2)17-9)11(16)3-4-15-8-12-7-13-15/h7-10H,3-6H2,1-2H3/t9-,10+
InChIKeyRURVGSWLCIGJDM-AOOOYVTPSA-N
XLogP0.30
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,6R)-2-methyl-6-phenylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
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CID 42938651
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 66211984
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
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CID 119634941
1-[2-(1-aminoethyl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 81484438
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1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
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2-[4-[3-(1,2,4-triazol-1-yl)propanoyl]morpholin-2-yl]acetic acid
CID 66421547
1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 129351171
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 61205828
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 94178820) is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is C[C@@H]1CN(C(=O)CCn2cncn2)C[C@H](C)O1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is RURVGSWLCIGJDM-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-9-5-14(6-10(2)17-9)11(16)3-4-15-8-12-7-13-15/h7-10H,3-6H2,1-2H3/t9-,10+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 238.29 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 94178820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).