4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

C17H31N5OS — CID 95861997

IUPAC4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCCSCCN1CCC[C@@H](c2nnc(CN3CCOCC3)n2C)C1
InChIInChI=1S/C17H31N5OS/c1-3-24-12-9-21-6-4-5-15(13-21)17-19-18-16(20(17)2)14-22-7-10-23-11-8-22/h15H,3-14H2,1-2H3/t15-/m1/s1
InChIKeyDIUAAAZVDKLSLJ-OAHLLOKOSA-N
MW353.54 g/mol
LogP1.58
Rot. Bonds7

About 4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 95861997) has the molecular formula C17H31N5OS and a molecular weight of 353.54 g/mol. Its IUPAC name is 4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID95861997
Molecular FormulaC17H31N5OS
Molecular Weight353.54 g/mol
Exact Mass353.22
IUPAC Name4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCCSCCN1CCC[C@@H](c2nnc(CN3CCOCC3)n2C)C1
InChIInChI=1S/C17H31N5OS/c1-3-24-12-9-21-6-4-5-15(13-21)17-19-18-16(20(17)2)14-22-7-10-23-11-8-22/h15H,3-14H2,1-2H3/t15-/m1/s1
InChIKeyDIUAAAZVDKLSLJ-OAHLLOKOSA-N
XLogP1.58
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[(3R)-1-ethylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95873162
4-[[5-[1-(2-methoxyethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 70787358
4-[[5-[(3R)-1-(cyclopentylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95870224
3-[(3R)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propanoic acid
CID 95871976
3-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propanamide
CID 95869192
4-[[4-methyl-5-[1-[3-(tetrazol-1-yl)propyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 70786272
4-[[5-(1-ethylsulfonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 70773391
4-[[5-[(3S)-1-cyclopentylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95885667
4-[[4-methyl-5-[(3S)-1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 95868982
4-[[4-methyl-5-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 70719999
1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
4-[[5-(1-cyclopropylsulfonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 70724731

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (CID 95861997) is 4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is CCSCCN1CCC[C@@H](c2nnc(CN3CCOCC3)n2C)C1.
What is the InChIKey of 4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is DIUAAAZVDKLSLJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H31N5OS/c1-3-24-12-9-21-6-4-5-15(13-21)17-19-18-16(20(17)2)14-22-7-10-23-11-8-22/h15H,3-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 353.54 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 95861997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).