4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione

C20H24N4O2S — CID 134007567

IUPAC4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
SMILESCC1CN(Cn2nc(-c3ccco3)n(Cc3ccccc3)c2=S)C(C)CO1
InChIInChI=1S/C20H24N4O2S/c1-15-13-26-16(2)11-22(15)14-24-20(27)23(12-17-7-4-3-5-8-17)19(21-24)18-9-6-10-25-18/h3-10,15-16H,11-14H2,1-2H3
InChIKeyXKFROWOOIYAOKP-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.79
Rot. Bonds5

About 4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione

4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione (PubChem CID 134007567) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
PubChem CID134007567
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
SMILESCC1CN(Cn2nc(-c3ccco3)n(Cc3ccccc3)c2=S)C(C)CO1
InChIInChI=1S/C20H24N4O2S/c1-15-13-26-16(2)11-22(15)14-24-20(27)23(12-17-7-4-3-5-8-17)19(21-24)18-9-6-10-25-18/h3-10,15-16H,11-14H2,1-2H3
InChIKeyXKFROWOOIYAOKP-UHFFFAOYSA-N
XLogP3.79
TPSA48.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione with MolForge

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Related Compounds

4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 35931416
4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 24650811
N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide
CID 55860180
4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 17439223
2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one
CID 121117153
3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione
CID 46594275
benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 7911026
3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
CID 78864147
2,5-dimethyl-4-[(2-methylphenyl)methyl]morpholine
CID 75808664
4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 134020098
(4-benzyl-6-methylmorpholin-3-yl)methanol
CID 131123485
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 34508231

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione (CID 134007567) is 4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione is CC1CN(Cn2nc(-c3ccco3)n(Cc3ccccc3)c2=S)C(C)CO1.
What is the InChIKey of 4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The InChIKey is XKFROWOOIYAOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-15-13-26-16(2)11-22(15)14-24-20(27)23(12-17-7-4-3-5-8-17)19(21-24)18-9-6-10-25-18/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione has a molecular weight of 384.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 134007567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).