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

C21H22FN5S — CID 18167489

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESFc1ccc(N2CCN(Cn3[nH]c(/C=C/c4ccccc4)nc3=S)CC2)cc1
InChIInChI=1S/C21H22FN5S/c22-18-7-9-19(10-8-18)26-14-12-25(13-15-26)16-27-21(28)23-20(24-27)11-6-17-4-2-1-3-5-17/h1-11H,12-16H2,(H,23,24,28)/b11-6+
InChIKeyWKZIQPOLJZRHIK-IZZDOVSWSA-N
MW395.51 g/mol
LogP4.03
Rot. Bonds5

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

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (PubChem CID 18167489) has the molecular formula C21H22FN5S and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
PubChem CID18167489
Molecular FormulaC21H22FN5S
Molecular Weight395.51 g/mol
Exact Mass395.16
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESFc1ccc(N2CCN(Cn3[nH]c(/C=C/c4ccccc4)nc3=S)CC2)cc1
InChIInChI=1S/C21H22FN5S/c22-18-7-9-19(10-8-18)26-14-12-25(13-15-26)16-27-21(28)23-20(24-27)11-6-17-4-2-1-3-5-17/h1-11H,12-16H2,(H,23,24,28)/b11-6+
InChIKeyWKZIQPOLJZRHIK-IZZDOVSWSA-N
XLogP4.03
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.03
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

4-Benzyl-5-{[(4-fluorophenyl)amino]methyl}-1,2,4-triazole-3-thiol
CID 864348
12-Benzyl-4-(4-fluorophenyl)imino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene-11-thione
CID 172466580
(5-Phenyl-3,4-dihydropyrazol-2-yl)-(4-phenylpiperazin-1-yl)methanethione
CID 11602745
5-(3-fluorophenyl)-4-phenyl-2-(piperidin-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 16043758
2-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 8145449
2-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 8145682
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
CID 16360069
2-[[4-(2-Fluorophenyl)piperazin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 17514374
2-[[4-(2-Fluorophenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 17516317
5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione
CID 73356986
2-[(4-ethylpiperidin-1-yl)amino]-N-(3-fluorophenyl)-5-methyl-4,5-dihydroimidazole-1-carbothioamide
CID 20346463
1-[3-(2,6-Difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 142114792

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (CID 18167489) is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is Fc1ccc(N2CCN(Cn3[nH]c(/C=C/c4ccccc4)nc3=S)CC2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is WKZIQPOLJZRHIK-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H22FN5S/c22-18-7-9-19(10-8-18)26-14-12-25(13-15-26)16-27-21(28)23-20(24-27)11-6-17-4-2-1-3-5-17/h1-11H,12-16H2,(H,23,24,28)/b11-6+.
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 395.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 18167489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).