acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide

C24H25FN6O5S — CID 137032585

About acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide

acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide (PubChem CID 137032585) has the molecular formula C24H25FN6O5S and a molecular weight of 528.57 g/mol. Its IUPAC name is acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide
• PubChem CID: 137032585
• Molecular Formula: C24H25FN6O5S
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.16
• IUPAC Name: acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2nn(-c3nccs3)c(=O)[nH]2)c2cc(OC)c(OC)cc2F)cc1
• InChI: InChI=1S/C22H21FN6O3S.C2H4O2/c1-31-17-10-14(16(23)11-18(17)32-2)15(9-12-3-5-13(6-4-12)19(24)25)20-27-21(30)29(28-20)22-26-7-8-33-22;1-2(3)4/h3-8,10-11,15H,9H2,1-2H3,(H3,24,25)(H,27,28,30);1H3,(H,3,4)
• InChIKey: HDYLVLZKLGARHT-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 169.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide (CID 137032585) is acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide.

What is the SMILES notation for acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2nn(-c3nccs3)c(=O)[nH]2)c2cc(OC)c(OC)cc2F)cc1.

What is the InChIKey of acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide?

The InChIKey is HDYLVLZKLGARHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S.C2H4O2/c1-31-17-10-14(16(23)11-18(17)32-2)15(9-12-3-5-13(6-4-12)19(24)25)20-27-21(30)29(28-20)22-26-7-8-33-22;1-2(3)4/h3-8,10-11,15H,9H2,1-2H3,(H3,24,25)(H,27,28,30);1H3,(H,3,4).

What are the key properties of acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide?

acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide has a molecular weight of 528.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[2-(2-fluoro-4,5-dimethoxyphenyl)-2-[5-oxo-1-(1,3-thiazol-2-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 137032585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).