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

C23H28N4O2S — CID 17464330

IUPAC2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(OC)c(C2CCCN2Cn2nc(-c3cccc(C)c3)n(C)c2=S)c1
InChIInChI=1S/C23H28N4O2S/c1-16-7-5-8-17(13-16)22-24-27(23(30)25(22)2)15-26-12-6-9-20(26)19-14-18(28-3)10-11-21(19)29-4/h5,7-8,10-11,13-14,20H,6,9,12,15H2,1-4H3
InChIKeySBODZJISCUCEIZ-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.74
Rot. Bonds6

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

2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 17464330) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
PubChem CID17464330
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(OC)c(C2CCCN2Cn2nc(-c3cccc(C)c3)n(C)c2=S)c1
InChIInChI=1S/C23H28N4O2S/c1-16-7-5-8-17(13-16)22-24-27(23(30)25(22)2)15-26-12-6-9-20(26)19-14-18(28-3)10-11-21(19)29-4/h5,7-8,10-11,13-14,20H,6,9,12,15H2,1-4H3
InChIKeySBODZJISCUCEIZ-UHFFFAOYSA-N
XLogP4.74
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9285308
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 26003731
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 40686773
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 17464346
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 9285326
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
5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563781
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(prop-2-enylamino)-1,3,4-thiadiazole-2-thione
CID 9285392
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285336
4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 25360535
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
CID 24505359

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione (CID 17464330) is 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione is COc1ccc(OC)c(C2CCCN2Cn2nc(-c3cccc(C)c3)n(C)c2=S)c1.
What is the InChIKey of 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is SBODZJISCUCEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-16-7-5-8-17(13-16)22-24-27(23(30)25(22)2)15-26-12-6-9-20(26)19-14-18(28-3)10-11-21(19)29-4/h5,7-8,10-11,13-14,20H,6,9,12,15H2,1-4H3.
What are the key properties of 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione?
2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 424.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 17464330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).