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

C29H29N5O3S — CID 4046058

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

4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 4046058) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

• Compound Name: 4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
• PubChem CID: 4046058
• Molecular Formula: C29H29N5O3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.20
• IUPAC Name: 4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
• SMILES: Cc1ccc(-[n+]2c(SCC(=O)NN=Cc3ccc(C(=O)[O-])cc3)n[nH]c2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C29H29N5O3S/c1-19-5-15-24(16-6-19)34-26(21-11-13-23(14-12-21)29(2,3)4)32-33-28(34)38-18-25(35)31-30-17-20-7-9-22(10-8-20)27(36)37/h5-17H,18H2,1-4H3,(H2,31,35,36,37)
• InChIKey: GWDVDDMCEMMQOV-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 114.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
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 4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate?

The IUPAC name of 4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate (CID 4046058) is 4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate.

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

The canonical SMILES for 4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate is Cc1ccc(-[n+]2c(SCC(=O)NN=Cc3ccc(C(=O)[O-])cc3)n[nH]c2-c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is GWDVDDMCEMMQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-19-5-15-24(16-6-19)34-26(21-11-13-23(14-12-21)29(2,3)4)32-33-28(34)38-18-25(35)31-30-17-20-7-9-22(10-8-20)27(36)37/h5-17H,18H2,1-4H3,(H2,31,35,36,37).

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

4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 527.65 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 4046058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).