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

C26H28FN7O5 — CID 137153498

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

acetic acid;4-[2-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (PubChem CID 137153498) has the molecular formula C26H28FN7O5 and a molecular weight of 537.55 g/mol. Its IUPAC name is acetic acid;4-[2-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[2-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• PubChem CID: 137153498
• Molecular Formula: C26H28FN7O5
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: acetic acid;4-[2-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(CF)c(OC)c(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C24H24FN7O3.C2H4O2/c1-34-19-12-16(11-17(13-25)20(19)35-2)18(10-14-4-6-15(7-5-14)21(26)27)22-30-24(33)32(31-22)23-28-8-3-9-29-23;1-2(3)4/h3-9,11-12,18H,10,13H2,1-2H3,(H3,26,27)(H,30,31,33);1H3,(H,3,4)
• InChIKey: XZRGGOBCRXJPJR-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 182.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	2.59
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-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[2-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (CID 137153498) is acetic acid;4-[2-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.

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

The canonical SMILES for acetic acid;4-[2-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(CF)c(OC)c(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

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

The InChIKey is XZRGGOBCRXJPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3.C2H4O2/c1-34-19-12-16(11-17(13-25)20(19)35-2)18(10-14-4-6-15(7-5-14)21(26)27)22-30-24(33)32(31-22)23-28-8-3-9-29-23;1-2(3)4/h3-9,11-12,18H,10,13H2,1-2H3,(H3,26,27)(H,30,31,33);1H3,(H,3,4).

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

acetic acid;4-[2-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide has a molecular weight of 537.55 g/mol, XLogP of 2.59, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[2-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 137153498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).