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

C22H26N4OS — CID 40687027

IUPAC2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
SMILESCCOc1ccc([C@@H]2CCCN2Cn2ncn(-c3ccccc3C)c2=S)cc1
InChIInChI=1S/C22H26N4OS/c1-3-27-19-12-10-18(11-13-19)21-9-6-14-24(21)16-26-22(28)25(15-23-26)20-8-5-4-7-17(20)2/h4-5,7-8,10-13,15,21H,3,6,9,14,16H2,1-2H3/t21-/m0/s1
InChIKeyPQWGEMUMHBFNJY-NRFANRHFSA-N
MW394.54 g/mol
LogP4.91
Rot. Bonds6

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

2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 40687027) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
PubChem CID40687027
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
SMILESCCOc1ccc([C@@H]2CCCN2Cn2ncn(-c3ccccc3C)c2=S)cc1
InChIInChI=1S/C22H26N4OS/c1-3-27-19-12-10-18(11-13-19)21-9-6-14-24(21)16-26-22(28)25(15-23-26)20-8-5-4-7-17(20)2/h4-5,7-8,10-13,15,21H,3,6,9,14,16H2,1-2H3/t21-/m0/s1
InChIKeyPQWGEMUMHBFNJY-NRFANRHFSA-N
XLogP4.91
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.91
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

4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 9324696
5-(tert-butylamino)-3-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 24563571
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione
CID 9324483
2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
CID 9324735
2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-[(1R)-1-(2-methylphenyl)ethyl]acetamide
CID 98483129
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
1-[[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methylindole-2,3-dione
CID 9324728
3-[[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 25434545
2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25410726
3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51951815
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 11925101
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9285308

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione (CID 40687027) is 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione is CCOc1ccc([C@@H]2CCCN2Cn2ncn(-c3ccccc3C)c2=S)cc1.
What is the InChIKey of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is PQWGEMUMHBFNJY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-3-27-19-12-10-18(11-13-19)21-9-6-14-24(21)16-26-22(28)25(15-23-26)20-8-5-4-7-17(20)2/h4-5,7-8,10-13,15,21H,3,6,9,14,16H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione?
2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 394.54 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 40687027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).