acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine

C25H29FN8O6 — CID 143548002

About acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine

acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine (PubChem CID 143548002) has the molecular formula C25H29FN8O6 and a molecular weight of 556.56 g/mol. Its IUPAC name is acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine.

Molecular Properties

• Compound Name: acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine
• PubChem CID: 143548002
• Molecular Formula: C25H29FN8O6
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.22
• IUPAC Name: acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine
• SMILES: CC(=O)O.CN.[H]/N=C/c1ccc(NC(c2nn(-c3ncc[nH]c3=O)c(=O)[nH]2)c2cc(OC)cc(OC)c2F)cc1
• InChI: InChI=1S/C22H20FN7O4.C2H4O2.CH5N/c1-33-14-9-15(17(23)16(10-14)34-2)18(27-13-5-3-12(11-24)4-6-13)19-28-22(32)30(29-19)20-21(31)26-8-7-25-20;1-2(3)4;1-2/h3-11,18,24,27H,1-2H3,(H,26,31)(H,28,29,32);1H3,(H,3,4);2H2,1H3/b24-11+
• InChIKey: FZCUIPSYPUKZGK-ZABJDWAGSA-N
• XLogP: 1.67
• TPSA: 214.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine?

The IUPAC name of acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine (CID 143548002) is acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine.

What is the SMILES notation for acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine?

The canonical SMILES for acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine is CC(=O)O.CN.[H]/N=C/c1ccc(NC(c2nn(-c3ncc[nH]c3=O)c(=O)[nH]2)c2cc(OC)cc(OC)c2F)cc1.

What is the InChIKey of acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine?

The InChIKey is FZCUIPSYPUKZGK-ZABJDWAGSA-N. The full InChI is InChI=1S/C22H20FN7O4.C2H4O2.CH5N/c1-33-14-9-15(17(23)16(10-14)34-2)18(27-13-5-3-12(11-24)4-6-13)19-28-22(32)30(29-19)20-21(31)26-8-7-25-20;1-2(3)4;1-2/h3-11,18,24,27H,1-2H3,(H,26,31)(H,28,29,32);1H3,(H,3,4);2H2,1H3/b24-11+;;.

What are the key properties of acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine?

acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine has a molecular weight of 556.56 g/mol, XLogP of 1.67, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-[3-[(2-fluoro-3,5-dimethoxyphenyl)-(4-methanimidoylanilino)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1H-pyrazin-2-one;methanamine is sourced from PubChem (CID 143548002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).