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

C22H26N4S — CID 26860235

IUPAC2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESC[C@@H]1CCC[C@H](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/t17-,18+
InChIKeyTUYKJMLVUBXSOK-HDICACEKSA-N
MW378.54 g/mol
LogP5.29
Rot. Bonds4

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

2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione (PubChem CID 26860235) has the molecular formula C22H26N4S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
PubChem CID26860235
Molecular FormulaC22H26N4S
Molecular Weight378.54 g/mol
Exact Mass378.19
IUPAC Name2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESC[C@@H]1CCC[C@H](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/t17-,18+
InChIKeyTUYKJMLVUBXSOK-HDICACEKSA-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'}

Analyze 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium
CID 2402529
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 10040291
2-[4-(2-methylpiperidin-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
CID 71495177
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17461908
2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 4288030
2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 2465482
(2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 25360143
N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 26000617
5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 23966334
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione (CID 26860235) is 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione is C[C@@H]1CCC[C@H](C)N1Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S.
What is the InChIKey of 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The InChIKey is TUYKJMLVUBXSOK-HDICACEKSA-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/t17-,18+.
What are the key properties of 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
2-[[(2S,6R)-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-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 26860235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).