5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione

C20H20N4OS2 — CID 24632773

IUPAC5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCC(c1cccs1)N(C)Cn1nc(-c2ccco2)n(-c2ccccc2)c1=S
InChIInChI=1S/C20H20N4OS2/c1-15(18-11-7-13-27-18)22(2)14-23-20(26)24(16-8-4-3-5-9-16)19(21-23)17-10-6-12-25-17/h3-13,15H,14H2,1-2H3
InChIKeyQCUYVJCWZLURNM-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.38
Rot. Bonds6

About 5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione

5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 24632773) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
PubChem CID24632773
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCC(c1cccs1)N(C)Cn1nc(-c2ccco2)n(-c2ccccc2)c1=S
InChIInChI=1S/C20H20N4OS2/c1-15(18-11-7-13-27-18)22(2)14-23-20(26)24(16-8-4-3-5-9-16)19(21-23)17-10-6-12-25-17/h3-13,15H,14H2,1-2H3
InChIKeyQCUYVJCWZLURNM-UHFFFAOYSA-N
XLogP5.38
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.38
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 5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 24632773) is 5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione is CC(c1cccs1)N(C)Cn1nc(-c2ccco2)n(-c2ccccc2)c1=S.
What is the InChIKey of 5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is QCUYVJCWZLURNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-15(18-11-7-13-27-18)22(2)14-23-20(26)24(16-8-4-3-5-9-16)19(21-23)17-10-6-12-25-17/h3-13,15H,14H2,1-2H3.
What are the key properties of 5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 396.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 24632773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).