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

C20H21ClN4S — CID 24650823

IUPAC5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S)C1CCc2ccccc21
InChIInChI=1S/C20H21ClN4S/c1-23(18-12-9-14-5-3-4-6-17(14)18)13-25-20(26)24(2)19(22-25)15-7-10-16(21)11-8-15/h3-8,10-11,18H,9,12-13H2,1-2H3
InChIKeyVMUPQZXNMGBACX-UHFFFAOYSA-N
MW384.94 g/mol
LogP4.85
Rot. Bonds4

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

5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 24650823) has the molecular formula C20H21ClN4S and a molecular weight of 384.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID24650823
Molecular FormulaC20H21ClN4S
Molecular Weight384.94 g/mol
Exact Mass384.12
IUPAC Name5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S)C1CCc2ccccc21
InChIInChI=1S/C20H21ClN4S/c1-23(18-12-9-14-5-3-4-6-17(14)18)13-25-20(26)24(2)19(22-25)15-7-10-16(21)11-8-15/h3-8,10-11,18H,9,12-13H2,1-2H3
InChIKeyVMUPQZXNMGBACX-UHFFFAOYSA-N
XLogP4.85
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.94
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 24650823) is 5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione is CN(Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S)C1CCc2ccccc21.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is VMUPQZXNMGBACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4S/c1-23(18-12-9-14-5-3-4-6-17(14)18)13-25-20(26)24(2)19(22-25)15-7-10-16(21)11-8-15/h3-8,10-11,18H,9,12-13H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 384.94 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 24650823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).