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

C19H20FN5S — CID 17491024

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESFc1ccc(N2CCN(Cn3ncn(-c4ccccc4)c3=S)CC2)cc1
InChIInChI=1S/C19H20FN5S/c20-16-6-8-17(9-7-16)23-12-10-22(11-13-23)15-25-19(26)24(14-21-25)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2
InChIKeyQYJXYFIMGHRYDJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.32
Rot. Bonds4

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

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 17491024) has the molecular formula C19H20FN5S and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
PubChem CID17491024
Molecular FormulaC19H20FN5S
Molecular Weight369.47 g/mol
Exact Mass369.14
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESFc1ccc(N2CCN(Cn3ncn(-c4ccccc4)c3=S)CC2)cc1
InChIInChI=1S/C19H20FN5S/c20-16-6-8-17(9-7-16)23-12-10-22(11-13-23)15-25-19(26)24(14-21-25)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2
InChIKeyQYJXYFIMGHRYDJ-UHFFFAOYSA-N
XLogP3.32
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.32
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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 17491024) is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is Fc1ccc(N2CCN(Cn3ncn(-c4ccccc4)c3=S)CC2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is QYJXYFIMGHRYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5S/c20-16-6-8-17(9-7-16)23-12-10-22(11-13-23)15-25-19(26)24(14-21-25)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2.
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 369.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17491024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).