2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide

C18H17ClN4O3S — CID 5253364

IUPAC2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCOc1ccc(-n2c(CNC(=O)COc3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-25-14-8-4-13(5-9-14)23-16(21-22-18(23)27)10-20-17(24)11-26-15-6-2-12(19)3-7-15/h2-9H,10-11H2,1H3,(H,20,24)(H,22,27)
InChIKeyLZSIDXHFSQLXFV-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.29
Rot. Bonds7

About 2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide

2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 5253364) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID5253364
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCOc1ccc(-n2c(CNC(=O)COc3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-25-14-8-4-13(5-9-14)23-16(21-22-18(23)27)10-20-17(24)11-26-15-6-2-12(19)3-7-15/h2-9H,10-11H2,1H3,(H,20,24)(H,22,27)
InChIKeyLZSIDXHFSQLXFV-UHFFFAOYSA-N
XLogP3.29
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide (CID 5253364) is 2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide is COc1ccc(-n2c(CNC(=O)COc3ccc(Cl)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is LZSIDXHFSQLXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-25-14-8-4-13(5-9-14)23-16(21-22-18(23)27)10-20-17(24)11-26-15-6-2-12(19)3-7-15/h2-9H,10-11H2,1H3,(H,20,24)(H,22,27).
What are the key properties of 2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 404.88 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 5253364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).