4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione

C20H25N4OS2+ — CID 7479894

IUPAC4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-n1c(-c2cccs2)nn(C[NH+]2CCC[C@H](C)C2)c1=S
InChIInChI=1S/C20H24N4OS2/c1-15-7-5-11-22(13-15)14-23-20(26)24(16-8-3-4-9-17(16)25-2)19(21-23)18-10-6-12-27-18/h3-4,6,8-10,12,15H,5,7,11,13-14H2,1-2H3/p+1/t15-/m0/s1
InChIKeyZSSBTUDLSAFPPH-HNNXBMFYSA-O
MW401.58 g/mol
LogP3.41
Rot. Bonds5

About 4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione

4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 7479894) has the molecular formula C20H25N4OS2+ and a molecular weight of 401.58 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID7479894
Molecular FormulaC20H25N4OS2+
Molecular Weight401.58 g/mol
Exact Mass401.15
IUPAC Name4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-n1c(-c2cccs2)nn(C[NH+]2CCC[C@H](C)C2)c1=S
InChIInChI=1S/C20H24N4OS2/c1-15-7-5-11-22(13-15)14-23-20(26)24(16-8-3-4-9-17(16)25-2)19(21-23)18-10-6-12-27-18/h3-4,6,8-10,12,15H,5,7,11,13-14H2,1-2H3/p+1/t15-/m0/s1
InChIKeyZSSBTUDLSAFPPH-HNNXBMFYSA-O
XLogP3.41
TPSA36.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7911105
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479799
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-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 7911064
4-(4-chlorophenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 7911066
[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
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
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
4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2106143
4-(2-methoxyphenyl)-3-phenylmethoxy-5-thiophen-2-yl-1,2,4-triazole
CID 118541876
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2108004

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 7479894) is 4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is COc1ccccc1-n1c(-c2cccs2)nn(C[NH+]2CCC[C@H](C)C2)c1=S.
What is the InChIKey of 4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is ZSSBTUDLSAFPPH-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H24N4OS2/c1-15-7-5-11-22(13-15)14-23-20(26)24(16-8-3-4-9-17(16)25-2)19(21-23)18-10-6-12-27-18/h3-4,6,8-10,12,15H,5,7,11,13-14H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of 4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 401.58 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 7479894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).