2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C26H23N5O4S — CID 6886512

About 2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6886512) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
• PubChem CID: 6886512
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: 2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
• SMILES: Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C26H23N5O4S/c1-18-11-13-21(14-12-18)31-25(19-7-3-2-4-8-19)29-30-26(31)36-17-23(32)28-27-15-20-9-5-6-10-22(20)35-16-24(33)34/h2-15H,16-17H2,1H3,(H,28,32)(H,33,34)/b27-15+
• InChIKey: VACWRVXEPDFGLI-JFLMPSFJSA-N
• XLogP: 3.95
• TPSA: 118.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6886512) is 2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nnc2-c2ccccc2)cc1.

What is the InChIKey of 2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The InChIKey is VACWRVXEPDFGLI-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H23N5O4S/c1-18-11-13-21(14-12-18)31-25(19-7-3-2-4-8-19)29-30-26(31)36-17-23(32)28-27-15-20-9-5-6-10-22(20)35-16-24(33)34/h2-15H,16-17H2,1H3,(H,28,32)(H,33,34)/b27-15+.

What are the key properties of 2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?

2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 501.57 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6886512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).