2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione

C19H22N4OS2 — CID 2108004

IUPAC2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESC[C@@H]1CN(Cn2nc(-c3cccs3)n(-c3ccccc3)c2=S)C[C@@H](C)O1
InChIInChI=1S/C19H22N4OS2/c1-14-11-21(12-15(2)24-14)13-22-19(25)23(16-7-4-3-5-8-16)18(20-22)17-9-6-10-26-17/h3-10,14-15H,11-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyGEDIGRSEOACYJL-HUUCEWRRSA-N
MW386.55 g/mol
LogP4.20
Rot. Bonds4

About 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione

2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 2108004) has the molecular formula C19H22N4OS2 and a molecular weight of 386.55 g/mol. Its IUPAC name is 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID2108004
Molecular FormulaC19H22N4OS2
Molecular Weight386.55 g/mol
Exact Mass386.12
IUPAC Name2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESC[C@@H]1CN(Cn2nc(-c3cccs3)n(-c3ccccc3)c2=S)C[C@@H](C)O1
InChIInChI=1S/C19H22N4OS2/c1-14-11-21(12-15(2)24-14)13-22-19(25)23(16-7-4-3-5-8-16)18(20-22)17-9-6-10-26-17/h3-10,14-15H,11-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyGEDIGRSEOACYJL-HUUCEWRRSA-N
XLogP4.20
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 2108004) is 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione is C[C@@H]1CN(Cn2nc(-c3cccs3)n(-c3ccccc3)c2=S)C[C@@H](C)O1.
What is the InChIKey of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is GEDIGRSEOACYJL-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H22N4OS2/c1-14-11-21(12-15(2)24-14)13-22-19(25)23(16-7-4-3-5-8-16)18(20-22)17-9-6-10-26-17/h3-10,14-15H,11-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 386.55 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2108004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).