2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide

C21H24N4O2S — CID 29427605

IUPAC2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)NCCOc3cccc(C)c3)n[nH]2)cc1
InChIInChI=1S/C21H24N4O2S/c1-3-16-7-9-17(10-8-16)20-23-21(25-24-20)28-14-19(26)22-11-12-27-18-6-4-5-15(2)13-18/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyXMRZPEMCLHNUSU-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.63
Rot. Bonds9

About 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 29427605) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID29427605
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)NCCOc3cccc(C)c3)n[nH]2)cc1
InChIInChI=1S/C21H24N4O2S/c1-3-16-7-9-17(10-8-16)20-23-21(25-24-20)28-14-19(26)22-11-12-27-18-6-4-5-15(2)13-18/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyXMRZPEMCLHNUSU-UHFFFAOYSA-N
XLogP3.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-ethoxyphenoxy)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848725
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8885151
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 2568791
N-[2-(4-methoxyphenyl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818640
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8885161
N-(2,4-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538472
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7896559
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8582166
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3600264
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 16544377

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 29427605) is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is CCc1ccc(-c2nc(SCC(=O)NCCOc3cccc(C)c3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is XMRZPEMCLHNUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-16-7-9-17(10-8-16)20-23-21(25-24-20)28-14-19(26)22-11-12-27-18-6-4-5-15(2)13-18/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 29427605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).