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

C26H21ClN6O4S — CID 6786388

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

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide (PubChem CID 6786388) has the molecular formula C26H21ClN6O4S and a molecular weight of 549.01 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
• PubChem CID: 6786388
• Molecular Formula: C26H21ClN6O4S
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.10
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)NN=CC=Cc3ccccc3[N+](=O)[O-])n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H21ClN6O4S/c1-37-22-14-8-19(9-15-22)25-30-31-26(32(25)21-12-10-20(27)11-13-21)38-17-24(34)29-28-16-4-6-18-5-2-3-7-23(18)33(35)36/h2-16H,17H2,1H3,(H,29,34)
• InChIKey: AIABFNNZLIKKNE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 124.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide (CID 6786388) is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide is COc1ccc(-c2nnc(SCC(=O)NN=CC=Cc3ccccc3[N+](=O)[O-])n2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

The InChIKey is AIABFNNZLIKKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O4S/c1-37-22-14-8-19(9-15-22)25-30-31-26(32(25)21-12-10-20(27)11-13-21)38-17-24(34)29-28-16-4-6-18-5-2-3-7-23(18)33(35)36/h2-16H,17H2,1H3,(H,29,34).

What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide has a molecular weight of 549.01 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide is sourced from PubChem (CID 6786388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).