2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

C23H21ClN6OS — CID 5443863

About 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (PubChem CID 5443863) has the molecular formula C23H21ClN6OS and a molecular weight of 464.98 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
• PubChem CID: 5443863
• Molecular Formula: C23H21ClN6OS
• Molecular Weight: 464.98 g/mol
• Exact Mass: 464.12
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)N/N=C\c3cccn3C)nnc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C23H21ClN6OS/c1-16-5-11-19(12-6-16)30-22(17-7-9-18(24)10-8-17)27-28-23(30)32-15-21(31)26-25-14-20-4-3-13-29(20)2/h3-14H,15H2,1-2H3,(H,26,31)/b25-14-
• InChIKey: SVNPJKUOFDLUKJ-QFEZKATASA-N
• XLogP: 4.48
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.98
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (CID 5443863) is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is Cc1ccc(-n2c(SCC(=O)N/N=C\c3cccn3C)nnc2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is SVNPJKUOFDLUKJ-QFEZKATASA-N. The full InChI is InChI=1S/C23H21ClN6OS/c1-16-5-11-19(12-6-16)30-22(17-7-9-18(24)10-8-17)27-28-23(30)32-15-21(31)26-25-14-20-4-3-13-29(20)2/h3-14H,15H2,1-2H3,(H,26,31)/b25-14-.

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

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide has a molecular weight of 464.98 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 5443863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).