2-[[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate

C29H32N6O4S — CID 3559105

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

2-[[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate (PubChem CID 3559105) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate.

Molecular Properties

• Compound Name: 2-[[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate
• PubChem CID: 3559105
• Molecular Formula: C29H32N6O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.22
• IUPAC Name: 2-[[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate
• SMILES: CC[NH+](CC)c1ccc(C=NNC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OC)cc2)c([O-])c1
• InChI: InChI=1S/C29H32N6O4S/c1-5-34(6-2)23-10-7-21(26(36)17-23)18-30-31-27(37)19-40-29-33-32-28(20-8-13-24(38-3)14-9-20)35(29)22-11-15-25(39-4)16-12-22/h7-18,36H,5-6,19H2,1-4H3,(H,31,37)
• InChIKey: LIGCVETWNCYJKM-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 118.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate (CID 3559105) is 2-[[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate.

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

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

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

The InChIKey is LIGCVETWNCYJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-5-34(6-2)23-10-7-21(26(36)17-23)18-30-31-27(37)19-40-29-33-32-28(20-8-13-24(38-3)14-9-20)35(29)22-11-15-25(39-4)16-12-22/h7-18,36H,5-6,19H2,1-4H3,(H,31,37).

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

2-[[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate has a molecular weight of 560.68 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate is sourced from PubChem (CID 3559105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).