4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione

C26H25F3N5S+ — CID 6960760

IUPAC4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1cccc(N2CC[NH+](Cn3nc(-c4ccccc4)n(-c4ccccc4)c3=S)CC2)c1
InChIInChI=1S/C26H24F3N5S/c27-26(28,29)21-10-7-13-23(18-21)32-16-14-31(15-17-32)19-33-25(35)34(22-11-5-2-6-12-22)24(30-33)20-8-3-1-4-9-20/h1-13,18H,14-17,19H2/p+1
InChIKeyZQVFASNPGASPLG-UHFFFAOYSA-O
MW496.58 g/mol
LogP4.45
Rot. Bonds5

About 4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione

4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 6960760) has the molecular formula C26H25F3N5S+ and a molecular weight of 496.58 g/mol. Its IUPAC name is 4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID6960760
Molecular FormulaC26H25F3N5S+
Molecular Weight496.58 g/mol
Exact Mass496.18
IUPAC Name4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1cccc(N2CC[NH+](Cn3nc(-c4ccccc4)n(-c4ccccc4)c3=S)CC2)c1
InChIInChI=1S/C26H24F3N5S/c27-26(28,29)21-10-7-13-23(18-21)32-16-14-31(15-17-32)19-33-25(35)34(22-11-5-2-6-12-22)24(30-33)20-8-3-1-4-9-20/h1-13,18H,14-17,19H2/p+1
InChIKeyZQVFASNPGASPLG-UHFFFAOYSA-O
XLogP4.45
TPSA30.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 2401875
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349421
5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 2449429
5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 7330010
1-(naphthalen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961989
1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6983028
5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 31056941
N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548223
1-cyclooctyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7441354
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 50745756
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 3584992

Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione (CID 6960760) is 4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione is FC(F)(F)c1cccc(N2CC[NH+](Cn3nc(-c4ccccc4)n(-c4ccccc4)c3=S)CC2)c1.
What is the InChIKey of 4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is ZQVFASNPGASPLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24F3N5S/c27-26(28,29)21-10-7-13-23(18-21)32-16-14-31(15-17-32)19-33-25(35)34(22-11-5-2-6-12-22)24(30-33)20-8-3-1-4-9-20/h1-13,18H,14-17,19H2/p+1.
What are the key properties of 4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 496.58 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 6960760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).