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

C21H24N4S — CID 24650772

IUPAC2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2c(C)nn(CN(C)C3CCc4ccccc43)c2=S)cc1
InChIInChI=1S/C21H24N4S/c1-15-8-11-18(12-9-15)25-16(2)22-24(21(25)26)14-23(3)20-13-10-17-6-4-5-7-19(17)20/h4-9,11-12,20H,10,13-14H2,1-3H3
InChIKeyXDQQYNKRRRENGY-UHFFFAOYSA-N
MW364.52 g/mol
LogP4.60
Rot. Bonds4

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

2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 24650772) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
PubChem CID24650772
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2c(C)nn(CN(C)C3CCc4ccccc43)c2=S)cc1
InChIInChI=1S/C21H24N4S/c1-15-8-11-18(12-9-15)25-16(2)22-24(21(25)26)14-23(3)20-13-10-17-6-4-5-7-19(17)20/h4-9,11-12,20H,10,13-14H2,1-3H3
InChIKeyXDQQYNKRRRENGY-UHFFFAOYSA-N
XLogP4.60
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-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-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione (CID 24650772) is 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione is Cc1ccc(-n2c(C)nn(CN(C)C3CCc4ccccc43)c2=S)cc1.
What is the InChIKey of 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is XDQQYNKRRRENGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S/c1-15-8-11-18(12-9-15)25-16(2)22-24(21(25)26)14-23(3)20-13-10-17-6-4-5-7-19(17)20/h4-9,11-12,20H,10,13-14H2,1-3H3.
What are the key properties of 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 364.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 24650772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).