5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione

C19H20FN7S — CID 18150117

IUPAC5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
SMILESFc1ccc(/C=C/c2nc(=S)n(CN3CCN(c4cnccn4)CC3)[nH]2)cc1
InChIInChI=1S/C19H20FN7S/c20-16-4-1-15(2-5-16)3-6-17-23-19(28)27(24-17)14-25-9-11-26(12-10-25)18-13-21-7-8-22-18/h1-8,13H,9-12,14H2,(H,23,24,28)/b6-3+
InChIKeyKYUYZXCFHISDGA-ZZXKWVIFSA-N
MW397.48 g/mol
LogP2.82
Rot. Bonds5

About 5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione

5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 18150117) has the molecular formula C19H20FN7S and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
PubChem CID18150117
Molecular FormulaC19H20FN7S
Molecular Weight397.48 g/mol
Exact Mass397.15
IUPAC Name5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
SMILESFc1ccc(/C=C/c2nc(=S)n(CN3CCN(c4cnccn4)CC3)[nH]2)cc1
InChIInChI=1S/C19H20FN7S/c20-16-4-1-15(2-5-16)3-6-17-23-19(28)27(24-17)14-25-9-11-26(12-10-25)18-13-21-7-8-22-18/h1-8,13H,9-12,14H2,(H,23,24,28)/b6-3+
InChIKeyKYUYZXCFHISDGA-ZZXKWVIFSA-N
XLogP2.82
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
CID 18167670
2-[4-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]piperazin-1-yl]pyrazine
CID 17491060
2-(4-fluorophenyl)-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 51076393
1-[(4-fluorophenyl)methyl]-4-pyrazin-2-ylpiperazin-2-one
CID 165435048
2-(4-iodopiperazin-1-yl)pyrazine
CID 143021662
5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 18150080
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]pyrazine
CID 126892909
N-(5-fluoro-2-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167910
2-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 136537490
5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 17471027
8-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]quinoline
CID 18168047
2-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanol
CID 63309595

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione (CID 18150117) is 5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione is Fc1ccc(/C=C/c2nc(=S)n(CN3CCN(c4cnccn4)CC3)[nH]2)cc1.
What is the InChIKey of 5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is KYUYZXCFHISDGA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H20FN7S/c20-16-4-1-15(2-5-16)3-6-17-23-19(28)27(24-17)14-25-9-11-26(12-10-25)18-13-21-7-8-22-18/h1-8,13H,9-12,14H2,(H,23,24,28)/b6-3+.
What are the key properties of 5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 397.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 18150117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).