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

C21H24N4OS — CID 9324735

IUPAC2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
SMILESCCOc1ccc([C@@H]2CCCN2Cn2[nH]c(-c3ccccc3)nc2=S)cc1
InChIInChI=1S/C21H24N4OS/c1-2-26-18-12-10-16(11-13-18)19-9-6-14-24(19)15-25-21(27)22-20(23-25)17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H,22,23,27)/t19-/m0/s1
InChIKeyZQQNOJQXXXFYJF-IBGZPJMESA-N
MW380.52 g/mol
LogP4.80
Rot. Bonds6

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

2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione (PubChem CID 9324735) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
PubChem CID9324735
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
SMILESCCOc1ccc([C@@H]2CCCN2Cn2[nH]c(-c3ccccc3)nc2=S)cc1
InChIInChI=1S/C21H24N4OS/c1-2-26-18-12-10-16(11-13-18)19-9-6-14-24(19)15-25-21(27)22-20(23-25)17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H,22,23,27)/t19-/m0/s1
InChIKeyZQQNOJQXXXFYJF-IBGZPJMESA-N
XLogP4.80
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-[[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 25434545
2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 40687027
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
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]-N-[(1R)-1-(2-methylphenyl)ethyl]acetamide
CID 98483129
N-cyclopentyl-2-[[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 46615258
3-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9324578
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 47803445
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
2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 42933944

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione (CID 9324735) is 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione is CCOc1ccc([C@@H]2CCCN2Cn2[nH]c(-c3ccccc3)nc2=S)cc1.
What is the InChIKey of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione?
The InChIKey is ZQQNOJQXXXFYJF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4OS/c1-2-26-18-12-10-16(11-13-18)19-9-6-14-24(19)15-25-21(27)22-20(23-25)17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H,22,23,27)/t19-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione?
2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione has a molecular weight of 380.52 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 9324735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).