3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H20N4OS — CID 104959851

IUPAC3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2C[C@@H](C)O[C@@H](C)C2)n[nH]c1=S
InChIInChI=1S/C11H20N4OS/c1-7(2)15-10(12-13-11(15)17)14-5-8(3)16-9(4)6-14/h7-9H,5-6H2,1-4H3,(H,13,17)/t8-,9+
InChIKeyVUYOZNHDOVPGBZ-DTORHVGOSA-N
MW256.38 g/mol
LogP2.14
Rot. Bonds2

About 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 104959851) has the molecular formula C11H20N4OS and a molecular weight of 256.38 g/mol. Its IUPAC name is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID104959851
Molecular FormulaC11H20N4OS
Molecular Weight256.38 g/mol
Exact Mass256.14
IUPAC Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2C[C@@H](C)O[C@@H](C)C2)n[nH]c1=S
InChIInChI=1S/C11H20N4OS/c1-7(2)15-10(12-13-11(15)17)14-5-8(3)16-9(4)6-14/h7-9H,5-6H2,1-4H3,(H,13,17)/t8-,9+
InChIKeyVUYOZNHDOVPGBZ-DTORHVGOSA-N
XLogP2.14
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 114196702
4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
CID 43645423
3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55000672
3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62973289
5-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-propan-2-ylpyrazol-4-amine
CID 66029643
2,6-dimethyl-4-(4-propan-2-ylphenyl)morpholine
CID 76587760
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 113300165
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1H-pyridazin-6-one
CID 121205978
4-(2,6-dimethylmorpholin-4-yl)-2H-phthalazin-1-one
CID 12689529
4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 63633608
2,6-dimethyl-4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)morpholine
CID 133365832
1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]ethanol
CID 43505904

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 104959851) is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(N2C[C@@H](C)O[C@@H](C)C2)n[nH]c1=S.
What is the InChIKey of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VUYOZNHDOVPGBZ-DTORHVGOSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-7(2)15-10(12-13-11(15)17)14-5-8(3)16-9(4)6-14/h7-9H,5-6H2,1-4H3,(H,13,17)/t8-,9+.
What are the key properties of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 256.38 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104959851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).