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

C20H21ClN4O3S — CID 2609585

IUPAC2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H21ClN4O3S/c1-27-12-11-22-18(26)13-29-20-24-23-19(16-5-3-4-6-17(16)21)25(20)14-7-9-15(28-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyLBASKVACIXIKRZ-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.45
Rot. Bonds9

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

2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 2609585) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID2609585
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H21ClN4O3S/c1-27-12-11-22-18(26)13-29-20-24-23-19(16-5-3-4-6-17(16)21)25(20)14-7-9-15(28-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyLBASKVACIXIKRZ-UHFFFAOYSA-N
XLogP3.45
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 42741523
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 37087055
N-(2-methoxyethyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40656156
N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2403269
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 41224732
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 42966255
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide
CID 42741572
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 41232336
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2043134
N-(2-hydroxyethyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46267489
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 26916451
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2040504

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 2609585) is 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is LBASKVACIXIKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-27-12-11-22-18(26)13-29-20-24-23-19(16-5-3-4-6-17(16)21)25(20)14-7-9-15(28-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 432.93 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2609585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).