2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione

C20H22FN5S — CID 26936772

IUPAC2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(CN3CCN(c4ccccc4F)CC3)[nH]2)cc1
InChIInChI=1S/C20H22FN5S/c1-15-6-8-16(9-7-15)19-22-20(27)26(23-19)14-24-10-12-25(13-11-24)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3,(H,22,23,27)
InChIKeyKLYUINHWBZNDOD-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.83
Rot. Bonds4

About 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (PubChem CID 26936772) has the molecular formula C20H22FN5S and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
PubChem CID26936772
Molecular FormulaC20H22FN5S
Molecular Weight383.50 g/mol
Exact Mass383.16
IUPAC Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(CN3CCN(c4ccccc4F)CC3)[nH]2)cc1
InChIInChI=1S/C20H22FN5S/c1-15-6-8-16(9-7-15)19-22-20(27)26(23-19)14-24-10-12-25(13-11-24)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3,(H,22,23,27)
InChIKeyKLYUINHWBZNDOD-UHFFFAOYSA-N
XLogP3.83
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
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 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (CID 26936772) is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is Cc1ccc(-c2nc(=S)n(CN3CCN(c4ccccc4F)CC3)[nH]2)cc1.
What is the InChIKey of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is KLYUINHWBZNDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5S/c1-15-6-8-16(9-7-15)19-22-20(27)26(23-19)14-24-10-12-25(13-11-24)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3,(H,22,23,27).
What are the key properties of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 383.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 26936772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).