methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate

C21H21ClN4O3S — CID 55455257

About methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate

methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate (PubChem CID 55455257) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate
• PubChem CID: 55455257
• Molecular Formula: C21H21ClN4O3S
• Molecular Weight: 444.94 g/mol
• Exact Mass: 444.10
• IUPAC Name: methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate
• SMILES: COC(=O)CC(NC(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O3S/c1-13-6-5-7-14(10-13)20-24-25-21(30)26(20)12-18(27)23-17(11-19(28)29-2)15-8-3-4-9-16(15)22/h3-10,17H,11-12H2,1-2H3,(H,23,27)(H,25,30)
• InChIKey: KMHUWGLPSVFPLT-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.94
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate?

The IUPAC name of methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate (CID 55455257) is methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate.

What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate?

The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate is COC(=O)CC(NC(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S)c1ccccc1Cl.

What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate?

The InChIKey is KMHUWGLPSVFPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-13-6-5-7-14(10-13)20-24-25-21(30)26(20)12-18(27)23-17(11-19(28)29-2)15-8-3-4-9-16(15)22/h3-10,17H,11-12H2,1-2H3,(H,23,27)(H,25,30).

What are the key properties of methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate?

methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate has a molecular weight of 444.94 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 55455257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).