2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

C24H23ClN6O2S — CID 2411546

About 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 2411546) has the molecular formula C24H23ClN6O2S and a molecular weight of 495.01 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
• PubChem CID: 2411546
• Molecular Formula: C24H23ClN6O2S
• Molecular Weight: 495.01 g/mol
• Exact Mass: 494.13
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C24H23ClN6O2S/c1-4-14-26-20(32)15-34-24-28-27-22(18-12-8-9-13-19(18)25)30(24)21-16(2)29(3)31(23(21)33)17-10-6-5-7-11-17/h4-13H,1,14-15H2,2-3H3,(H,26,32)
• InChIKey: RAJWGIMFQFPSGL-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 86.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.01
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 2411546) is 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?

The InChIKey is RAJWGIMFQFPSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2S/c1-4-14-26-20(32)15-34-24-28-27-22(18-12-8-9-13-19(18)25)30(24)21-16(2)29(3)31(23(21)33)17-10-6-5-7-11-17/h4-13H,1,14-15H2,2-3H3,(H,26,32).

What are the key properties of 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?

2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 495.01 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 2411546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).