2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

C13H15ClN4O2S — CID 22579634

IUPAC2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1n[nH]c(-c2ccccc2Cl)n1
InChIInChI=1S/C13H15ClN4O2S/c1-20-7-6-15-11(19)8-21-13-16-12(17-18-13)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyXZRVUVKPDLQZBM-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.98
Rot. Bonds7

About 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 22579634) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID22579634
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1n[nH]c(-c2ccccc2Cl)n1
InChIInChI=1S/C13H15ClN4O2S/c1-20-7-6-15-11(19)8-21-13-16-12(17-18-13)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyXZRVUVKPDLQZBM-UHFFFAOYSA-N
XLogP1.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)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

2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 92644752
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19060444
2-(2-chlorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 112778862
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide
CID 163342807
2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 2326128
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 112786208
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 78815147
2-chloro-N'-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 55310864
N-[2-(4-ethoxyphenoxy)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848725
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2609585
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 92644523
N-[(4-chlorophenyl)methyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398774

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 22579634) is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1n[nH]c(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is XZRVUVKPDLQZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-20-7-6-15-11(19)8-21-13-16-12(17-18-13)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 326.81 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 22579634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).