2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide

C24H26ClN5OS — CID 6374695

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide (PubChem CID 6374695) has the molecular formula C24H26ClN5OS and a molecular weight of 468.03 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide
• PubChem CID: 6374695
• Molecular Formula: C24H26ClN5OS
• Molecular Weight: 468.03 g/mol
• Exact Mass: 467.15
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide
• SMILES: CC(/C=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)=C\c1ccc(C(C)C)cc1
• InChI: InChI=1S/C24H26ClN5OS/c1-16(2)19-7-5-18(6-8-19)13-17(3)14-26-27-22(31)15-32-24-29-28-23(30(24)4)20-9-11-21(25)12-10-20/h5-14,16H,15H2,1-4H3,(H,27,31)/b17-13+,26-14-
• InChIKey: XTYZXPYIZHPQRW-XPQYWZPRSA-N
• XLogP: 5.56
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.03
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide (CID 6374695) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide is CC(/C=N\NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)=C\c1ccc(C(C)C)cc1.

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

The InChIKey is XTYZXPYIZHPQRW-XPQYWZPRSA-N. The full InChI is InChI=1S/C24H26ClN5OS/c1-16(2)19-7-5-18(6-8-19)13-17(3)14-26-27-22(31)15-32-24-29-28-23(30(24)4)20-9-11-21(25)12-10-20/h5-14,16H,15H2,1-4H3,(H,27,31)/b17-13+,26-14-.

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

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 468.03 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6374695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).