5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione

C20H24N6S — CID 9280497

IUPAC5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
SMILESCCc1ccc(-c2nc(=S)n(CN3CCN(c4ccncc4)CC3)[nH]2)cc1
InChIInChI=1S/C20H24N6S/c1-2-16-3-5-17(6-4-16)19-22-20(27)26(23-19)15-24-11-13-25(14-12-24)18-7-9-21-10-8-18/h3-10H,2,11-15H2,1H3,(H,22,23,27)
InChIKeyOVDWSQKRHABXJD-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.34
Rot. Bonds5

About 5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione

5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 9280497) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
PubChem CID9280497
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC Name5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
SMILESCCc1ccc(-c2nc(=S)n(CN3CCN(c4ccncc4)CC3)[nH]2)cc1
InChIInChI=1S/C20H24N6S/c1-2-16-3-5-17(6-4-16)19-22-20(27)26(23-19)15-24-11-13-25(14-12-24)18-7-9-21-10-8-18/h3-10H,2,11-15H2,1H3,(H,22,23,27)
InChIKeyOVDWSQKRHABXJD-UHFFFAOYSA-N
XLogP3.34
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione (CID 9280497) is 5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione is CCc1ccc(-c2nc(=S)n(CN3CCN(c4ccncc4)CC3)[nH]2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is OVDWSQKRHABXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6S/c1-2-16-3-5-17(6-4-16)19-22-20(27)26(23-19)15-24-11-13-25(14-12-24)18-7-9-21-10-8-18/h3-10H,2,11-15H2,1H3,(H,22,23,27).
What are the key properties of 5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione?
5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 380.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 9280497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).