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

C24H20ClN5O2S — CID 6797664

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

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide (PubChem CID 6797664) has the molecular formula C24H20ClN5O2S and a molecular weight of 477.98 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide
• PubChem CID: 6797664
• Molecular Formula: C24H20ClN5O2S
• Molecular Weight: 477.98 g/mol
• Exact Mass: 477.10
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)NN=CC=Cc3ccco3)nnc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H20ClN5O2S/c1-17-6-12-20(13-7-17)30-23(18-8-10-19(25)11-9-18)28-29-24(30)33-16-22(31)27-26-14-2-4-21-5-3-15-32-21/h2-15H,16H2,1H3,(H,27,31)
• InChIKey: BHMKBRLGVXJTRO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 85.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.98
LogP ≤ 5	5.40
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-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide (CID 6797664) is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide is Cc1ccc(-n2c(SCC(=O)NN=CC=Cc3ccco3)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-[3-(furan-2-yl)prop-2-enylideneamino]acetamide?

The InChIKey is BHMKBRLGVXJTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2S/c1-17-6-12-20(13-7-17)30-23(18-8-10-19(25)11-9-18)28-29-24(30)33-16-22(31)27-26-14-2-4-21-5-3-15-32-21/h2-15H,16H2,1H3,(H,27,31).

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

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide has a molecular weight of 477.98 g/mol, XLogP of 5.40, 8 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-[3-(furan-2-yl)prop-2-enylideneamino]acetamide is sourced from PubChem (CID 6797664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).