acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

C25H28N8O5 — CID 143548045

About acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (PubChem CID 143548045) has the molecular formula C25H28N8O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• PubChem CID: 143548045
• Molecular Formula: C25H28N8O5
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.22
• IUPAC Name: acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2ccc(OC)c(OCC)c2)c2nn(-c3cnccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C23H24N8O3.C2H4O2/c1-3-34-18-12-15(6-9-17(18)33-2)20(28-16-7-4-14(5-8-16)21(24)25)22-29-23(32)31(30-22)19-13-26-10-11-27-19;1-2(3)4/h4-13,20,28H,3H2,1-2H3,(H3,24,25)(H,29,30,32);1H3,(H,3,4)
• InChIKey: RIINXQMAPMWRCI-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 194.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (CID 143548045) is acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

What is the SMILES notation for acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2ccc(OC)c(OCC)c2)c2nn(-c3cnccn3)c(=O)[nH]2)cc1.

What is the InChIKey of acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The InChIKey is RIINXQMAPMWRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3.C2H4O2/c1-3-34-18-12-15(6-9-17(18)33-2)20(28-16-7-4-14(5-8-16)21(24)25)22-29-23(32)31(30-22)19-13-26-10-11-27-19;1-2(3)4/h4-13,20,28H,3H2,1-2H3,(H3,24,25)(H,29,30,32);1H3,(H,3,4).

What are the key properties of acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 520.55 g/mol, XLogP of 2.33, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 143548045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).