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

C26H23N5O4S — CID 6140676

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

2-[2-[(Z)-[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6140676) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[2-[(Z)-[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(Z)-[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
• PubChem CID: 6140676
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: 2-[2-[(Z)-[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
• SMILES: Cc1ccc(-c2nnc(SCC(=O)N/N=C\c3ccccc3OCC(=O)O)n2-c2ccccc2)cc1
• InChI: InChI=1S/C26H23N5O4S/c1-18-11-13-19(14-12-18)25-29-30-26(31(25)21-8-3-2-4-9-21)36-17-23(32)28-27-15-20-7-5-6-10-22(20)35-16-24(33)34/h2-15H,16-17H2,1H3,(H,28,32)(H,33,34)/b27-15-
• InChIKey: CFKPFDNWWJXYDP-DICXZTSXSA-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-[(Z)-[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[(Z)-[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6140676) is 2-[2-[(Z)-[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(Z)-[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1ccc(-c2nnc(SCC(=O)N/N=C\c3ccccc3OCC(=O)O)n2-c2ccccc2)cc1.

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

The InChIKey is CFKPFDNWWJXYDP-DICXZTSXSA-N. The full InChI is InChI=1S/C26H23N5O4S/c1-18-11-13-19(14-12-18)25-29-30-26(31(25)21-8-3-2-4-9-21)36-17-23(32)28-27-15-20-7-5-6-10-22(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-[(Z)-[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?

2-[2-[(Z)-[[2-[[5-(4-methylphenyl)-4-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-[(Z)-[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6140676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).