3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide

C21H23FN4O2S — CID 78837427

IUPAC3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(CC)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O2S/c1-3-25(17-9-7-16(22)8-10-17)19(27)13-14-26-20(23-24-21(26)29)15-5-11-18(12-6-15)28-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)
InChIKeyXPHNJFKTLWDTRG-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.59
Rot. Bonds8

About 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide (PubChem CID 78837427) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide
PubChem CID78837427
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(CC)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O2S/c1-3-25(17-9-7-16(22)8-10-17)19(27)13-14-26-20(23-24-21(26)29)15-5-11-18(12-6-15)28-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)
InChIKeyXPHNJFKTLWDTRG-UHFFFAOYSA-N
XLogP4.59
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.59
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

N-[(4-ethoxyphenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24546568
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34837684
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-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
CID 55580790
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55635556
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
CID 55868813
N-[(4-fluorophenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46474475
N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 30295529
N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614554

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide (CID 78837427) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(CC)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide?
The InChIKey is XPHNJFKTLWDTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-3-25(17-9-7-16(22)8-10-17)19(27)13-14-26-20(23-24-21(26)29)15-5-11-18(12-6-15)28-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,24,29).
What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide?
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide has a molecular weight of 414.51 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N-ethyl-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 78837427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).