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

C25H22ClN5O4S — CID 3576739

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

4-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate (PubChem CID 3576739) has the molecular formula C25H22ClN5O4S and a molecular weight of 524.00 g/mol. Its IUPAC name is 4-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate.

Molecular Properties

• Compound Name: 4-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
• PubChem CID: 3576739
• Molecular Formula: C25H22ClN5O4S
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.11
• IUPAC Name: 4-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
• SMILES: COc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccccc3)[n+]2-c2ccc(Cl)cc2)cc(OC)c1[O-]
• InChI: InChI=1S/C25H22ClN5O4S/c1-34-20-12-16(13-21(35-2)23(20)33)14-27-28-22(32)15-36-25-30-29-24(17-6-4-3-5-7-17)31(25)19-10-8-18(26)9-11-19/h3-14H,15H2,1-2H3,(H2,27,28,32,33)
• InChIKey: PYXLUDDLXGDUSV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate (CID 3576739) is 4-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate.

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

The canonical SMILES for 4-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate is COc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccccc3)[n+]2-c2ccc(Cl)cc2)cc(OC)c1[O-].

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

The InChIKey is PYXLUDDLXGDUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4S/c1-34-20-12-16(13-21(35-2)23(20)33)14-27-28-22(32)15-36-25-30-29-24(17-6-4-3-5-7-17)31(25)19-10-8-18(26)9-11-19/h3-14H,15H2,1-2H3,(H2,27,28,32,33).

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

4-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate has a molecular weight of 524.00 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate is sourced from PubChem (CID 3576739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).