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

C32H38N6O2S — CID 4977663

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

2-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate (PubChem CID 4977663) has the molecular formula C32H38N6O2S and a molecular weight of 570.76 g/mol. Its IUPAC name is 2-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate.

Molecular Properties

• Compound Name: 2-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate
• PubChem CID: 4977663
• Molecular Formula: C32H38N6O2S
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.28
• IUPAC Name: 2-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate
• SMILES: CC[NH+](CC)c1ccc(C=NNC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)c([O-])c1
• InChI: InChI=1S/C32H38N6O2S/c1-7-37(8-2)27-18-13-24(28(39)19-27)20-33-34-29(40)21-41-31-36-35-30(38(31)26-16-9-22(3)10-17-26)23-11-14-25(15-12-23)32(4,5)6/h9-20,39H,7-8,21H2,1-6H3,(H,34,40)
• InChIKey: MNJQAMQGLLEKMI-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 99.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate?

The IUPAC name of 2-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate (CID 4977663) is 2-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate.

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

The canonical SMILES for 2-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate is CC[NH+](CC)c1ccc(C=NNC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)c([O-])c1.

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

The InChIKey is MNJQAMQGLLEKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2S/c1-7-37(8-2)27-18-13-24(28(39)19-27)20-33-34-29(40)21-41-31-36-35-30(38(31)26-16-9-22(3)10-17-26)23-11-14-25(15-12-23)32(4,5)6/h9-20,39H,7-8,21H2,1-6H3,(H,34,40).

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

2-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate has a molecular weight of 570.76 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate is sourced from PubChem (CID 4977663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).