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

C30H32N5O4S+ — CID 44661335

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

2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 44661335) has the molecular formula C30H32N5O4S+ and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
• PubChem CID: 44661335
• Molecular Formula: C30H32N5O4S+
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.22
• IUPAC Name: 2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
• SMILES: Cc1ccc(-[n+]2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)n[nH]c2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C30H31N5O4S/c1-20-9-15-24(16-10-20)35-28(21-11-13-23(14-12-21)30(2,3)4)33-34-29(35)40-19-26(36)32-31-17-22-7-5-6-8-25(22)39-18-27(37)38/h5-17H,18-19H2,1-4H3,(H2,32,36,37,38)/p+1/b31-17+
• InChIKey: GWSKHWGQIYWYJJ-KBVAKVRCSA-O
• XLogP: 4.67
• TPSA: 120.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.67
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-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 44661335) is 2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1ccc(-[n+]2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)n[nH]c2-c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is GWSKHWGQIYWYJJ-KBVAKVRCSA-O. The full InChI is InChI=1S/C30H31N5O4S/c1-20-9-15-24(16-10-20)35-28(21-11-13-23(14-12-21)30(2,3)4)33-34-29(35)40-19-26(36)32-31-17-22-7-5-6-8-25(22)39-18-27(37)38/h5-17H,18-19H2,1-4H3,(H2,32,36,37,38)/p+1/b31-17+.

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

2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 558.68 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 44661335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).