6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid

C26H23N5O5S — CID 2222731

About 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid

6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid (PubChem CID 2222731) has the molecular formula C26H23N5O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

• Compound Name: 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
• PubChem CID: 2222731
• Molecular Formula: C26H23N5O5S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.14
• IUPAC Name: 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
• SMILES: COc1ccc(C=NNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C(=O)O)c1OC
• InChI: InChI=1S/C26H23N5O5S/c1-35-20-14-13-18(22(25(33)34)23(20)36-2)15-27-28-21(32)16-37-26-30-29-24(17-9-5-3-6-10-17)31(26)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3,(H,28,32)(H,33,34)
• InChIKey: WTBLYHVIPLHTDF-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 127.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.89
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 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?

The IUPAC name of 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid (CID 2222731) is 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid.

What is the SMILES notation for 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?

The canonical SMILES for 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid is COc1ccc(C=NNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C(=O)O)c1OC.

What is the InChIKey of 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?

The InChIKey is WTBLYHVIPLHTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5S/c1-35-20-14-13-18(22(25(33)34)23(20)36-2)15-27-28-21(32)16-37-26-30-29-24(17-9-5-3-6-10-17)31(26)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3,(H,28,32)(H,33,34).

What are the key properties of 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?

6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid has a molecular weight of 517.57 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 2222731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).