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

C25H24F2N5S+ — CID 2349421

IUPAC5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESFc1ccc(-c2nn(C[NH+]3CCN(c4ccccc4F)CC3)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23F2N5S/c26-20-12-10-19(11-13-20)24-28-31(25(33)32(24)21-6-2-1-3-7-21)18-29-14-16-30(17-15-29)23-9-5-4-8-22(23)27/h1-13H,14-18H2/p+1
InChIKeyNXAIAIWZLHVMHQ-UHFFFAOYSA-O
MW464.57 g/mol
LogP3.71
Rot. Bonds5

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

5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 2349421) has the molecular formula C25H24F2N5S+ and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
PubChem CID2349421
Molecular FormulaC25H24F2N5S+
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Name5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESFc1ccc(-c2nn(C[NH+]3CCN(c4ccccc4F)CC3)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23F2N5S/c26-20-12-10-19(11-13-20)24-28-31(25(33)32(24)21-6-2-1-3-7-21)18-29-14-16-30(17-15-29)23-9-5-4-8-22(23)27/h1-13H,14-18H2/p+1
InChIKeyNXAIAIWZLHVMHQ-UHFFFAOYSA-O
XLogP3.71
TPSA30.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349422
4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 6960760
5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280329
5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 7330010
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 2401875
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479799
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2426659
5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 7409566
ethyl (3R)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150398

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 2349421) is 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is Fc1ccc(-c2nn(C[NH+]3CCN(c4ccccc4F)CC3)c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is NXAIAIWZLHVMHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23F2N5S/c26-20-12-10-19(11-13-20)24-28-31(25(33)32(24)21-6-2-1-3-7-21)18-29-14-16-30(17-15-29)23-9-5-4-8-22(23)27/h1-13H,14-18H2/p+1.
What are the key properties of 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 464.57 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2349421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).