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

C15H16N4S2 — CID 4845709

IUPAC2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCN(Cc1ccccc1)Cn1[nH]c(-c2cccs2)nc1=S
InChIInChI=1S/C15H16N4S2/c1-18(10-12-6-3-2-4-7-12)11-19-15(20)16-14(17-19)13-8-5-9-21-13/h2-9H,10-11H2,1H3,(H,16,17,20)
InChIKeyVORRZMDWVSGUHW-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.76
Rot. Bonds5

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

2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 4845709) has the molecular formula C15H16N4S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID4845709
Molecular FormulaC15H16N4S2
Molecular Weight316.45 g/mol
Exact Mass316.08
IUPAC Name2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCN(Cc1ccccc1)Cn1[nH]c(-c2cccs2)nc1=S
InChIInChI=1S/C15H16N4S2/c1-18(10-12-6-3-2-4-7-12)11-19-15(20)16-14(17-19)13-8-5-9-21-13/h2-9H,10-11H2,1H3,(H,16,17,20)
InChIKeyVORRZMDWVSGUHW-UHFFFAOYSA-N
XLogP3.76
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 4845709) is 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is CN(Cc1ccccc1)Cn1[nH]c(-c2cccs2)nc1=S.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is VORRZMDWVSGUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S2/c1-18(10-12-6-3-2-4-7-12)11-19-15(20)16-14(17-19)13-8-5-9-21-13/h2-9H,10-11H2,1H3,(H,16,17,20).
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 316.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 4845709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).