4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide

C23H19ClN4O2S — CID 42881928

About 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide

4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide (PubChem CID 42881928) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide
• PubChem CID: 42881928
• Molecular Formula: C23H19ClN4O2S
• Molecular Weight: 450.95 g/mol
• Exact Mass: 450.09
• IUPAC Name: 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide
• SMILES: Cc1ccc(-c2nnc(SCc3ccc(C(=O)NO)cc3)n2-c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C23H19ClN4O2S/c1-15-5-9-17(10-6-15)21-25-26-23(28(21)20-4-2-3-19(24)13-20)31-14-16-7-11-18(12-8-16)22(29)27-30/h2-13,30H,14H2,1H3,(H,27,29)
• InChIKey: GHRHPHGVHHBTFE-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.95
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide?

The IUPAC name of 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide (CID 42881928) is 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide?

The canonical SMILES for 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide is Cc1ccc(-c2nnc(SCc3ccc(C(=O)NO)cc3)n2-c2cccc(Cl)c2)cc1.

What is the InChIKey of 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide?

The InChIKey is GHRHPHGVHHBTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-15-5-9-17(10-6-15)21-25-26-23(28(21)20-4-2-3-19(24)13-20)31-14-16-7-11-18(12-8-16)22(29)27-30/h2-13,30H,14H2,1H3,(H,27,29).

What are the key properties of 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide?

4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide has a molecular weight of 450.95 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide is sourced from PubChem (CID 42881928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).