4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

C22H18N6O6S — CID 25186257

About 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 25186257) has the molecular formula C22H18N6O6S and a molecular weight of 494.49 g/mol. Its IUPAC name is 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
• PubChem CID: 25186257
• Molecular Formula: C22H18N6O6S
• Molecular Weight: 494.49 g/mol
• Exact Mass: 494.10
• IUPAC Name: 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
• SMILES: Cc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccc4c(c3)OCO4)c(=O)n2N)cc1
• InChI: InChI=1S/C22H18N6O6S/c1-12-2-5-14(6-3-12)28-19(21(31)34-26-28)16(29)10-35-22-25-24-15(20(30)27(22)23)8-13-4-7-17-18(9-13)33-11-32-17/h2-7,9H,8,10-11,23H2,1H3
• InChIKey: UAPQUWRXFOZJOM-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 162.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.49
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (CID 25186257) is 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is Cc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccc4c(c3)OCO4)c(=O)n2N)cc1.

What is the InChIKey of 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

The InChIKey is UAPQUWRXFOZJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O6S/c1-12-2-5-14(6-3-12)28-19(21(31)34-26-28)16(29)10-35-22-25-24-15(20(30)27(22)23)8-13-4-7-17-18(9-13)33-11-32-17/h2-7,9H,8,10-11,23H2,1H3.

What are the key properties of 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 494.49 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 25186257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).