2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione

C21H26N4O2S2 — CID 17464346

IUPAC2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cccs2)nn(CN2CCCC2c2ccc(OC)cc2OC)c1=S
InChIInChI=1S/C21H26N4O2S2/c1-4-24-20(19-8-6-12-29-19)22-25(21(24)28)14-23-11-5-7-17(23)16-10-9-15(26-2)13-18(16)27-3/h6,8-10,12-13,17H,4-5,7,11,14H2,1-3H3
InChIKeyWEALUBHYMAPBQJ-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.97
Rot. Bonds7

About 2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione

2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 17464346) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID17464346
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Name2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cccs2)nn(CN2CCCC2c2ccc(OC)cc2OC)c1=S
InChIInChI=1S/C21H26N4O2S2/c1-4-24-20(19-8-6-12-29-19)22-25(21(24)28)14-23-11-5-7-17(23)16-10-9-15(26-2)13-18(16)27-3/h6,8-10,12-13,17H,4-5,7,11,14H2,1-3H3
InChIKeyWEALUBHYMAPBQJ-UHFFFAOYSA-N
XLogP4.97
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 40686773
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 9285326
2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 17464330
4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
CID 18087139
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9285308
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 17439223
(1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol
CID 93240301
3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
CID 24505359
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 9285565
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 40882275
4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione
CID 26002322

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 17464346) is 2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione is CCn1c(-c2cccs2)nn(CN2CCCC2c2ccc(OC)cc2OC)c1=S.
What is the InChIKey of 2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is WEALUBHYMAPBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-4-24-20(19-8-6-12-29-19)22-25(21(24)28)14-23-11-5-7-17(23)16-10-9-15(26-2)13-18(16)27-3/h6,8-10,12-13,17H,4-5,7,11,14H2,1-3H3.
What are the key properties of 2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 430.60 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17464346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).