2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione

C22H26N4S — CID 3593276

IUPAC2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESCC1CCCC(C)N1Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C22H26N4S/c1-17-10-9-11-18(2)24(17)16-25-22(27)26(20-14-7-4-8-15-20)21(23-25)19-12-5-3-6-13-19/h3-8,12-15,17-18H,9-11,16H2,1-2H3
InChIKeyTUYKJMLVUBXSOK-UHFFFAOYSA-N
MW378.54 g/mol
LogP5.29
Rot. Bonds4

About 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione

2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione (PubChem CID 3593276) has the molecular formula C22H26N4S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
PubChem CID3593276
Molecular FormulaC22H26N4S
Molecular Weight378.54 g/mol
Exact Mass378.19
IUPAC Name2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESCC1CCCC(C)N1Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C22H26N4S/c1-17-10-9-11-18(2)24(17)16-25-22(27)26(20-14-7-4-8-15-20)21(23-25)19-12-5-3-6-13-19/h3-8,12-15,17-18H,9-11,16H2,1-2H3
InChIKeyTUYKJMLVUBXSOK-UHFFFAOYSA-N
XLogP5.29
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione (CID 3593276) is 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione is CC1CCCC(C)N1Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S.
What is the InChIKey of 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The InChIKey is TUYKJMLVUBXSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-17-10-9-11-18(2)24(17)16-25-22(27)26(20-14-7-4-8-15-20)21(23-25)19-12-5-3-6-13-19/h3-8,12-15,17-18H,9-11,16H2,1-2H3.
What are the key properties of 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione has a molecular weight of 378.54 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 3593276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).