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

C26H23ClN5O4S+ — CID 6089165

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

2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6089165) has the molecular formula C26H23ClN5O4S+ and a molecular weight of 537.02 g/mol. Its IUPAC name is 2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• PubChem CID: 6089165
• Molecular Formula: C26H23ClN5O4S+
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.12
• IUPAC Name: 2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• SMILES: CCOc1ccc(-[n+]2c(SCC(=O)N/N=C\c3ccccc3C(=O)O)n[nH]c2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H22ClN5O4S/c1-2-36-21-13-11-20(12-14-21)32-24(17-7-9-19(27)10-8-17)30-31-26(32)37-16-23(33)29-28-15-18-5-3-4-6-22(18)25(34)35/h3-15H,2,16H2,1H3,(H2,29,33,34,35)/p+1/b28-15-
• InChIKey: JVXCPTKBSALHIN-MBTHVWNTSA-O
• XLogP: 4.35
• TPSA: 120.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (CID 6089165) is 2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

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

The canonical SMILES for 2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is CCOc1ccc(-[n+]2c(SCC(=O)N/N=C\c3ccccc3C(=O)O)n[nH]c2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is JVXCPTKBSALHIN-MBTHVWNTSA-O. The full InChI is InChI=1S/C26H22ClN5O4S/c1-2-36-21-13-11-20(12-14-21)32-24(17-7-9-19(27)10-8-17)30-31-26(32)37-16-23(33)29-28-15-18-5-3-4-6-22(18)25(34)35/h3-15H,2,16H2,1H3,(H2,29,33,34,35)/p+1/b28-15-.

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

2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 537.02 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6089165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).