2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

C25H21ClN5O3S+ — CID 5038751

About 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 5038751) has the molecular formula C25H21ClN5O3S+ and a molecular weight of 507.00 g/mol. Its IUPAC name is 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• PubChem CID: 5038751
• Molecular Formula: C25H21ClN5O3S+
• Molecular Weight: 507.00 g/mol
• Exact Mass: 506.10
• IUPAC Name: 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• SMILES: Cc1ccc(-c2[nH]nc(SCC(=O)NN=Cc3ccccc3C(=O)O)[n+]2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H20ClN5O3S/c1-16-6-8-17(9-7-16)23-29-30-25(31(23)20-12-10-19(26)11-13-20)35-15-22(32)28-27-14-18-4-2-3-5-21(18)24(33)34/h2-14H,15H2,1H3,(H2,28,32,33,34)/p+1
• InChIKey: KZLFGKJSMJKYQG-UHFFFAOYSA-O
• XLogP: 4.26
• TPSA: 111.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.00
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The IUPAC name of 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (CID 5038751) is 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

What is the SMILES notation for 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The canonical SMILES for 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is Cc1ccc(-c2[nH]nc(SCC(=O)NN=Cc3ccccc3C(=O)O)[n+]2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The InChIKey is KZLFGKJSMJKYQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20ClN5O3S/c1-16-6-8-17(9-7-16)23-29-30-25(31(23)20-12-10-19(26)11-13-20)35-15-22(32)28-27-14-18-4-2-3-5-21(18)24(33)34/h2-14H,15H2,1H3,(H2,28,32,33,34)/p+1.

What are the key properties of 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 507.00 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 5038751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).