3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one

C21H24N4O2S2 — CID 134059910

IUPAC3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C21H24N4O2S2/c1-2-27-16-9-7-15(8-10-16)20-22-23-21(28)25(20)13-11-19(26)24-12-3-5-17(24)18-6-4-14-29-18/h4,6-10,14,17H,2-3,5,11-13H2,1H3,(H,23,28)
InChIKeyHVILXOGGZXQVJV-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.82
Rot. Bonds7

About 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 134059910) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
PubChem CID134059910
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C21H24N4O2S2/c1-2-27-16-9-7-15(8-10-16)20-22-23-21(28)25(20)13-11-19(26)24-12-3-5-17(24)18-6-4-14-29-18/h4,6-10,14,17H,2-3,5,11-13H2,1H3,(H,23,28)
InChIKeyHVILXOGGZXQVJV-UHFFFAOYSA-N
XLogP4.82
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
CID 55868813
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 42470354
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
CID 17435386
1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 55654894
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55655400
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 37016178
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
N-[cyclopropyl-(4-methylphenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55478188

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one (CID 134059910) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCC2c2cccs2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is HVILXOGGZXQVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-2-27-16-9-7-15(8-10-16)20-22-23-21(28)25(20)13-11-19(26)24-12-3-5-17(24)18-6-4-14-29-18/h4,6-10,14,17H,2-3,5,11-13H2,1H3,(H,23,28).
What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 428.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 134059910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).