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

C22H23F3N4O2S — CID 27774209

IUPAC3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H23F3N4O2S/c1-2-31-18-9-5-16(6-10-18)20-27-28-21(32)29(20)14-12-19(30)26-13-11-15-3-7-17(8-4-15)22(23,24)25/h3-10H,2,11-14H2,1H3,(H,26,30)(H,28,32)
InChIKeyFFXGDYQIHKSTKW-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.77
Rot. Bonds9

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

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide (PubChem CID 27774209) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
PubChem CID27774209
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H23F3N4O2S/c1-2-31-18-9-5-16(6-10-18)20-27-28-21(32)29(20)14-12-19(30)26-13-11-15-3-7-17(8-4-15)22(23,24)25/h3-10H,2,11-14H2,1H3,(H,26,30)(H,28,32)
InChIKeyFFXGDYQIHKSTKW-UHFFFAOYSA-N
XLogP4.77
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-N-ethylpropanamide
CID 30789698
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55388771
N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 75444731
N-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42008530
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 55854754
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide
CID 55958566
N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide
CID 55454898
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide
CID 38538413
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 26081756
N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42150655

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide (CID 27774209) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The InChIKey is FFXGDYQIHKSTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-2-31-18-9-5-16(6-10-18)20-27-28-21(32)29(20)14-12-19(30)26-13-11-15-3-7-17(8-4-15)22(23,24)25/h3-10H,2,11-14H2,1H3,(H,26,30)(H,28,32).
What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide has a molecular weight of 464.51 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 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-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide is sourced from PubChem (CID 27774209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).