2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione

C22H28N4S2 — CID 7911188

IUPAC2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
SMILESCC1CCN(Cn2nc(Cc3cccs3)n(CCc3ccccc3)c2=S)CC1
InChIInChI=1S/C22H28N4S2/c1-18-9-12-24(13-10-18)17-26-22(27)25(14-11-19-6-3-2-4-7-19)21(23-26)16-20-8-5-15-28-20/h2-8,15,18H,9-14,16-17H2,1H3
InChIKeyLUINUMPHNGFUEK-UHFFFAOYSA-N
MW412.63 g/mol
LogP5.00
Rot. Bonds7

About 2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione

2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 7911188) has the molecular formula C22H28N4S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is 2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID7911188
Molecular FormulaC22H28N4S2
Molecular Weight412.63 g/mol
Exact Mass412.18
IUPAC Name2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
SMILESCC1CCN(Cn2nc(Cc3cccs3)n(CCc3ccccc3)c2=S)CC1
InChIInChI=1S/C22H28N4S2/c1-18-9-12-24(13-10-18)17-26-22(27)25(14-11-19-6-3-2-4-7-19)21(23-26)16-20-8-5-15-28-20/h2-8,15,18H,9-14,16-17H2,1H3
InChIKeyLUINUMPHNGFUEK-UHFFFAOYSA-N
XLogP5.00
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 55.00
H-Bond Donors ≤ 50
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 2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione (CID 7911188) is 2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione is CC1CCN(Cn2nc(Cc3cccs3)n(CCc3ccccc3)c2=S)CC1.
What is the InChIKey of 2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is LUINUMPHNGFUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S2/c1-18-9-12-24(13-10-18)17-26-22(27)25(14-11-19-6-3-2-4-7-19)21(23-26)16-20-8-5-15-28-20/h2-8,15,18H,9-14,16-17H2,1H3.
What are the key properties of 2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 412.63 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 7911188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).