2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide

C25H22ClN5O2S — CID 5146896

About 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 5146896) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
• PubChem CID: 5146896
• Molecular Formula: C25H22ClN5O2S
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.12
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C25H22ClN5O2S/c1-16-3-5-19(6-4-16)24-29-30-25(31(24)21-11-9-20(26)10-12-21)34-15-23(33)28-27-17(2)18-7-13-22(32)14-8-18/h3-14,32H,15H2,1-2H3,(H,28,33)
• InChIKey: CGZRXLFXIVTNGR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide (CID 5146896) is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1)c1ccc(O)cc1.

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

The InChIKey is CGZRXLFXIVTNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-16-3-5-19(6-4-16)24-29-30-25(31(24)21-11-9-20(26)10-12-21)34-15-23(33)28-27-17(2)18-7-13-22(32)14-8-18/h3-14,32H,15H2,1-2H3,(H,28,33).

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

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 492.00 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 5146896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).