2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide

C23H18ClN5O2S — CID 6880988

About 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide (PubChem CID 6880988) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
• PubChem CID: 6880988
• Molecular Formula: C23H18ClN5O2S
• Molecular Weight: 463.95 g/mol
• Exact Mass: 463.09
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/C=C/c1ccco1
• InChI: InChI=1S/C23H18ClN5O2S/c24-18-10-12-19(13-11-18)29-22(17-6-2-1-3-7-17)27-28-23(29)32-16-21(30)26-25-14-4-8-20-9-5-15-31-20/h1-15H,16H2,(H,26,30)/b8-4+,25-14+
• InChIKey: LDISEEMYQPSFHU-WFAHUBIASA-N
• XLogP: 5.09
• TPSA: 85.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.95
LogP ≤ 5	5.09
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)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide (CID 6880988) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/C=C/c1ccco1.

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

The InChIKey is LDISEEMYQPSFHU-WFAHUBIASA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c24-18-10-12-19(13-11-18)29-22(17-6-2-1-3-7-17)27-28-23(29)32-16-21(30)26-25-14-4-8-20-9-5-15-31-20/h1-15H,16H2,(H,26,30)/b8-4+,25-14+.

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

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide has a molecular weight of 463.95 g/mol, XLogP of 5.09, 8 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)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6880988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).