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

C17H22N4S — CID 18167497

IUPAC2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESCC1CCN(Cn2[nH]c(/C=C/c3ccccc3)nc2=S)CC1
InChIInChI=1S/C17H22N4S/c1-14-9-11-20(12-10-14)13-21-17(22)18-16(19-21)8-7-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,18,19,22)/b8-7+
InChIKeyZSMUELGDPGRUNA-BQYQJAHWSA-N
MW314.46 g/mol
LogP3.80
Rot. Bonds4

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

2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (PubChem CID 18167497) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
PubChem CID18167497
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESCC1CCN(Cn2[nH]c(/C=C/c3ccccc3)nc2=S)CC1
InChIInChI=1S/C17H22N4S/c1-14-9-11-20(12-10-14)13-21-17(22)18-16(19-21)8-7-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,18,19,22)/b8-7+
InChIKeyZSMUELGDPGRUNA-BQYQJAHWSA-N
XLogP3.80
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (CID 18167497) is 2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is CC1CCN(Cn2[nH]c(/C=C/c3ccccc3)nc2=S)CC1.
What is the InChIKey of 2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is ZSMUELGDPGRUNA-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H22N4S/c1-14-9-11-20(12-10-14)13-21-17(22)18-16(19-21)8-7-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,18,19,22)/b8-7+.
What are the key properties of 2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 314.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 18167497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).