4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione

C23H28N4OS — CID 9324696

IUPAC4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCCOc1ccc([C@@H]2CCCN2Cn2nc(C)n(Cc3ccccc3)c2=S)cc1
InChIInChI=1S/C23H28N4OS/c1-3-28-21-13-11-20(12-14-21)22-10-7-15-25(22)17-27-23(29)26(18(2)24-27)16-19-8-5-4-6-9-19/h4-6,8-9,11-14,22H,3,7,10,15-17H2,1-2H3/t22-/m0/s1
InChIKeyXFIYJBJECZEFAX-QFIPXVFZSA-N
MW408.57 g/mol
LogP4.96
Rot. Bonds7

About 4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione

4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione (PubChem CID 9324696) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
PubChem CID9324696
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCCOc1ccc([C@@H]2CCCN2Cn2nc(C)n(Cc3ccccc3)c2=S)cc1
InChIInChI=1S/C23H28N4OS/c1-3-28-21-13-11-20(12-14-21)22-10-7-15-25(22)17-27-23(29)26(18(2)24-27)16-19-8-5-4-6-9-19/h4-6,8-9,11-14,22H,3,7,10,15-17H2,1-2H3/t22-/m0/s1
InChIKeyXFIYJBJECZEFAX-QFIPXVFZSA-N
XLogP4.96
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 40687027
3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51951815
2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
CID 9324735
2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25410726
5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 24563571
2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24587370
3-[[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 25434545
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione
CID 9324483
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 40686773
3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 55989879
2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 42933944
5-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42929567

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione (CID 9324696) is 4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione is CCOc1ccc([C@@H]2CCCN2Cn2nc(C)n(Cc3ccccc3)c2=S)cc1.
What is the InChIKey of 4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The InChIKey is XFIYJBJECZEFAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-3-28-21-13-11-20(12-14-21)22-10-7-15-25(22)17-27-23(29)26(18(2)24-27)16-19-8-5-4-6-9-19/h4-6,8-9,11-14,22H,3,7,10,15-17H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione has a molecular weight of 408.57 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9324696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).