2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide

C26H21Cl2N5O2S — CID 4557131

About 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide (PubChem CID 4557131) has the molecular formula C26H21Cl2N5O2S and a molecular weight of 538.46 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide
• PubChem CID: 4557131
• Molecular Formula: C26H21Cl2N5O2S
• Molecular Weight: 538.46 g/mol
• Exact Mass: 537.08
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)NN=CC(Cl)=Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H21Cl2N5O2S/c1-35-23-13-7-19(8-14-23)25-31-32-26(33(25)22-11-9-20(27)10-12-22)36-17-24(34)30-29-16-21(28)15-18-5-3-2-4-6-18/h2-16H,17H2,1H3,(H,30,34)
• InChIKey: QWUIXLXFSKQKBS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide (CID 4557131) is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide is COc1ccc(-c2nnc(SCC(=O)NN=CC(Cl)=Cc3ccccc3)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-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide?

The InChIKey is QWUIXLXFSKQKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5O2S/c1-35-23-13-7-19(8-14-23)25-31-32-26(33(25)22-11-9-20(27)10-12-22)36-17-24(34)30-29-16-21(28)15-18-5-3-2-4-6-18/h2-16H,17H2,1H3,(H,30,34).

What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide?

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide has a molecular weight of 538.46 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide is sourced from PubChem (CID 4557131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).