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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Related Compounds

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2393421
2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 60526788
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 55430242
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46799250
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349422
N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 29104160
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 71577680
3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 161109855
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 11925101
2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 31581228
5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 31056941

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).