3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one

C17H22N4O2S2 — CID 55868813

IUPAC3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCSCC2)cc1
InChIInChI=1S/C17H22N4O2S2/c1-2-23-14-5-3-13(4-6-14)16-18-19-17(24)21(16)8-7-15(22)20-9-11-25-12-10-20/h3-6H,2,7-12H2,1H3,(H,19,24)
InChIKeySGBOAZYWCUZVQO-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.97
Rot. Bonds6

About 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 55868813) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
PubChem CID55868813
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCSCC2)cc1
InChIInChI=1S/C17H22N4O2S2/c1-2-23-14-5-3-13(4-6-14)16-18-19-17(24)21(16)8-7-15(22)20-9-11-25-12-10-20/h3-6H,2,7-12H2,1H3,(H,19,24)
InChIKeySGBOAZYWCUZVQO-UHFFFAOYSA-N
XLogP2.97
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.97
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-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55955669
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
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
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31119096
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
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
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24546568
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 55654894
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide
CID 78837427
1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 55859583

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one (CID 55868813) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCSCC2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is SGBOAZYWCUZVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-2-23-14-5-3-13(4-6-14)16-18-19-17(24)21(16)8-7-15(22)20-9-11-25-12-10-20/h3-6H,2,7-12H2,1H3,(H,19,24).
What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 378.52 g/mol, XLogP of 2.97, 6 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-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 55868813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).