4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate

C26H25N5O5S — CID 5227887

About 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate

4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate (PubChem CID 5227887) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate.

Molecular Properties

• Compound Name: 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate
• PubChem CID: 5227887
• Molecular Formula: C26H25N5O5S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.16
• IUPAC Name: 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate
• SMILES: COc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(OC)c(OC)c3)[n+]2-c2ccccc2)ccc1[O-]
• InChI: InChI=1S/C26H25N5O5S/c1-34-21-12-10-18(14-23(21)36-3)25-29-30-26(31(25)19-7-5-4-6-8-19)37-16-24(33)28-27-15-17-9-11-20(32)22(13-17)35-2/h4-15H,16H2,1-3H3,(H2,27,28,32,33)
• InChIKey: AKSLOOSXZKTIIS-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 124.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	2.70
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate?

The IUPAC name of 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate (CID 5227887) is 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate.

What is the SMILES notation for 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate?

The canonical SMILES for 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate is COc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(OC)c(OC)c3)[n+]2-c2ccccc2)ccc1[O-].

What is the InChIKey of 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate?

The InChIKey is AKSLOOSXZKTIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-34-21-12-10-18(14-23(21)36-3)25-29-30-26(31(25)19-7-5-4-6-8-19)37-16-24(33)28-27-15-17-9-11-20(32)22(13-17)35-2/h4-15H,16H2,1-3H3,(H2,27,28,32,33).

What are the key properties of 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate?

4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate has a molecular weight of 519.58 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate is sourced from PubChem (CID 5227887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).