4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate

C25H23N5O3S — CID 135630130

About 4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate

4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate (PubChem CID 135630130) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate.

Molecular Properties

• Compound Name: 4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate
• PubChem CID: 135630130
• Molecular Formula: C25H23N5O3S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.15
• IUPAC Name: 4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate
• SMILES: Cc1ccc(-c2[nH]nc(SCC(=O)N/N=C/c3ccc([O-])c(O)c3)[n+]2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H23N5O3S/c1-16-3-8-19(9-4-16)24-28-29-25(30(24)20-10-5-17(2)6-11-20)34-15-23(33)27-26-14-18-7-12-21(31)22(32)13-18/h3-14H,15H2,1-2H3,(H3,26,27,31,32,33)
• InChIKey: KCCRYKHWFKQKSX-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 117.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate?

The IUPAC name of 4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate (CID 135630130) is 4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate.

What is the SMILES notation for 4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate?

The canonical SMILES for 4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate is Cc1ccc(-c2[nH]nc(SCC(=O)N/N=C/c3ccc([O-])c(O)c3)[n+]2-c2ccc(C)cc2)cc1.

What is the InChIKey of 4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate?

The InChIKey is KCCRYKHWFKQKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-16-3-8-19(9-4-16)24-28-29-25(30(24)20-10-5-17(2)6-11-20)34-15-23(33)27-26-14-18-7-12-21(31)22(32)13-18/h3-14H,15H2,1-2H3,(H3,26,27,31,32,33).

What are the key properties of 4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate?

4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate has a molecular weight of 473.56 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate is sourced from PubChem (CID 135630130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).