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

C21H24N4OS — CID 24650861

IUPAC2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN(C)C3CCc4ccccc43)c(=S)n2C)cc1
InChIInChI=1S/C21H24N4OS/c1-23(19-13-10-15-6-4-5-7-18(15)19)14-25-21(27)24(2)20(22-25)16-8-11-17(26-3)12-9-16/h4-9,11-12,19H,10,13-14H2,1-3H3
InChIKeyVLLRNDCGQUDGGN-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.20
Rot. Bonds5

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

2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 24650861) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID24650861
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN(C)C3CCc4ccccc43)c(=S)n2C)cc1
InChIInChI=1S/C21H24N4OS/c1-23(19-13-10-15-6-4-5-7-18(15)19)14-25-21(27)24(2)20(22-25)16-8-11-17(26-3)12-9-16/h4-9,11-12,19H,10,13-14H2,1-3H3
InChIKeyVLLRNDCGQUDGGN-UHFFFAOYSA-N
XLogP4.20
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.20
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 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (CID 24650861) is 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN(C)C3CCc4ccccc43)c(=S)n2C)cc1.
What is the InChIKey of 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is VLLRNDCGQUDGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-23(19-13-10-15-6-4-5-7-18(15)19)14-25-21(27)24(2)20(22-25)16-8-11-17(26-3)12-9-16/h4-9,11-12,19H,10,13-14H2,1-3H3.
What are the key properties of 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 380.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 24650861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).