2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide

C22H18ClN5OS2 — CID 6886761

About 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 6886761) has the molecular formula C22H18ClN5OS2 and a molecular weight of 468.01 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
• PubChem CID: 6886761
• Molecular Formula: C22H18ClN5OS2
• Molecular Weight: 468.01 g/mol
• Exact Mass: 467.06
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
• SMILES: Cc1ccsc1/C=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H18ClN5OS2/c1-15-11-12-30-19(15)13-24-25-20(29)14-31-22-27-26-21(16-5-3-2-4-6-16)28(22)18-9-7-17(23)8-10-18/h2-13H,14H2,1H3,(H,25,29)/b24-13+
• InChIKey: PYRWVKJDJUOPGT-ZMOGYAJESA-N
• XLogP: 5.20
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.01
LogP ≤ 5	5.20
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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 6886761) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccsc1/C=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?

The InChIKey is PYRWVKJDJUOPGT-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18ClN5OS2/c1-15-11-12-30-19(15)13-24-25-20(29)14-31-22-27-26-21(16-5-3-2-4-6-16)28(22)18-9-7-17(23)8-10-18/h2-13H,14H2,1H3,(H,25,29)/b24-13+.

What are the key properties of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 468.01 g/mol, XLogP of 5.20, 7 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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6886761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).