4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione

C24H24N4OS — CID 24650811

IUPAC4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(-c2ccco2)n(Cc2ccccc2)c1=S)C1CCc2ccccc21
InChIInChI=1S/C24H24N4OS/c1-26(21-14-13-19-10-5-6-11-20(19)21)17-28-24(30)27(16-18-8-3-2-4-9-18)23(25-28)22-12-7-15-29-22/h2-12,15,21H,13-14,16-17H2,1H3
InChIKeyXDHMVWNUEXQYBN-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.30
Rot. Bonds6

About 4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione

4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione (PubChem CID 24650811) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
PubChem CID24650811
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(-c2ccco2)n(Cc2ccccc2)c1=S)C1CCc2ccccc21
InChIInChI=1S/C24H24N4OS/c1-26(21-14-13-19-10-5-6-11-20(19)21)17-28-24(30)27(16-18-8-3-2-4-9-18)23(25-28)22-12-7-15-29-22/h2-12,15,21H,13-14,16-17H2,1H3
InChIKeyXDHMVWNUEXQYBN-UHFFFAOYSA-N
XLogP5.30
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The IUPAC name of 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) is 4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione is CN(Cn1nc(-c2ccco2)n(Cc2ccccc2)c1=S)C1CCc2ccccc21.
What is the InChIKey of 4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The InChIKey is XDHMVWNUEXQYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-26(21-14-13-19-10-5-6-11-20(19)21)17-28-24(30)27(16-18-8-3-2-4-9-18)23(25-28)22-12-7-15-29-22/h2-12,15,21H,13-14,16-17H2,1H3.
What are the key properties of 4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione has a molecular weight of 416.55 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 24650811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).