2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione

C20H25N4O2S2+ — CID 2523501

IUPAC2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(C)cc1-n1c(-c2cccs2)nn(C[NH+]2CCC[C@@H](O)C2)c1=S
InChIInChI=1S/C20H24N4O2S2/c1-14-7-8-17(26-2)16(11-14)24-19(18-6-4-10-28-18)21-23(20(24)27)13-22-9-3-5-15(25)12-22/h4,6-8,10-11,15,25H,3,5,9,12-13H2,1-2H3/p+1/t15-/m1/s1
InChIKeyZYWHETPCYNIYOT-OAHLLOKOSA-O
MW417.58 g/mol
LogP2.45
Rot. Bonds5

About 2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione

2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 2523501) has the molecular formula C20H25N4O2S2+ and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID2523501
Molecular FormulaC20H25N4O2S2+
Molecular Weight417.58 g/mol
Exact Mass417.14
IUPAC Name2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(C)cc1-n1c(-c2cccs2)nn(C[NH+]2CCC[C@@H](O)C2)c1=S
InChIInChI=1S/C20H24N4O2S2/c1-14-7-8-17(26-2)16(11-14)24-19(18-6-4-10-28-18)21-23(20(24)27)13-22-9-3-5-15(25)12-22/h4,6-8,10-11,15,25H,3,5,9,12-13H2,1-2H3/p+1/t15-/m1/s1
InChIKeyZYWHETPCYNIYOT-OAHLLOKOSA-O
XLogP2.45
TPSA56.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479894
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479799
4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7911105
N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide
CID 51960854
4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 40657330
4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2106143
3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2479943
ethyl (3R)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150398
ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150400
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065
[4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 47080983
4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 7911064

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 2523501) is 2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione is COc1ccc(C)cc1-n1c(-c2cccs2)nn(C[NH+]2CCC[C@@H](O)C2)c1=S.
What is the InChIKey of 2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is ZYWHETPCYNIYOT-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H24N4O2S2/c1-14-7-8-17(26-2)16(11-14)24-19(18-6-4-10-28-18)21-23(20(24)27)13-22-9-3-5-15(25)12-22/h4,6-8,10-11,15,25H,3,5,9,12-13H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of 2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 417.58 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2523501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).