2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate

C19H17I2N5O2S — CID 3939948

About 2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate

2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate (PubChem CID 3939948) has the molecular formula C19H17I2N5O2S and a molecular weight of 633.25 g/mol. Its IUPAC name is 2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate.

Molecular Properties

• Compound Name: 2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate
• PubChem CID: 3939948
• Molecular Formula: C19H17I2N5O2S
• Molecular Weight: 633.25 g/mol
• Exact Mass: 632.92
• IUPAC Name: 2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate
• SMILES: CC[n+]1c(SCC(=O)NN=Cc2cc(I)cc(I)c2[O-])n[nH]c1-c1ccccc1
• InChI: InChI=1S/C19H17I2N5O2S/c1-2-26-18(12-6-4-3-5-7-12)24-25-19(26)29-11-16(27)23-22-10-13-8-14(20)9-15(21)17(13)28/h3-10H,2,11H2,1H3,(H2,22,23,27,28)
• InChIKey: YKZNELGYIDMWNJ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.25
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate?

The IUPAC name of 2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate (CID 3939948) is 2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate.

What is the SMILES notation for 2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate?

The canonical SMILES for 2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate is CC[n+]1c(SCC(=O)NN=Cc2cc(I)cc(I)c2[O-])n[nH]c1-c1ccccc1.

What is the InChIKey of 2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate?

The InChIKey is YKZNELGYIDMWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17I2N5O2S/c1-2-26-18(12-6-4-3-5-7-12)24-25-19(26)29-11-16(27)23-22-10-13-8-14(20)9-15(21)17(13)28/h3-10H,2,11H2,1H3,(H2,22,23,27,28).

What are the key properties of 2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate?

2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate has a molecular weight of 633.25 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-4,6-diiodophenolate is sourced from PubChem (CID 3939948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).