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

C27H29FN6O5 — CID 137079169

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

acetic acid;4-[2-(3-ethoxy-4-methoxyphenyl)-2-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide (PubChem CID 137079169) has the molecular formula C27H29FN6O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is acetic acid;4-[2-(3-ethoxy-4-methoxyphenyl)-2-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[2-(3-ethoxy-4-methoxyphenyl)-2-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide
• PubChem CID: 137079169
• Molecular Formula: C27H29FN6O5
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.22
• IUPAC Name: acetic acid;4-[2-(3-ethoxy-4-methoxyphenyl)-2-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2ccc(OC)c(OCC)c2)c2nn(-c3ncccc3F)c(=O)[nH]2)cc1
• InChI: InChI=1S/C25H25FN6O3.C2H4O2/c1-3-35-21-14-17(10-11-20(21)34-2)18(13-15-6-8-16(9-7-15)22(27)28)23-30-25(33)32(31-23)24-19(26)5-4-12-29-24;1-2(3)4/h4-12,14,18H,3,13H2,1-2H3,(H3,27,28)(H,30,31,33);1H3,(H,3,4)
• InChIKey: QBJCJDKEIMLPTJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 169.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-ethoxy-4-methoxyphenyl)-2-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[2-(3-ethoxy-4-methoxyphenyl)-2-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide (CID 137079169) is acetic acid;4-[2-(3-ethoxy-4-methoxyphenyl)-2-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide.

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

The canonical SMILES for acetic acid;4-[2-(3-ethoxy-4-methoxyphenyl)-2-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2ccc(OC)c(OCC)c2)c2nn(-c3ncccc3F)c(=O)[nH]2)cc1.

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

The InChIKey is QBJCJDKEIMLPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3.C2H4O2/c1-3-35-21-14-17(10-11-20(21)34-2)18(13-15-6-8-16(9-7-15)22(27)28)23-30-25(33)32(31-23)24-19(26)5-4-12-29-24;1-2(3)4/h4-12,14,18H,3,13H2,1-2H3,(H3,27,28)(H,30,31,33);1H3,(H,3,4).

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

acetic acid;4-[2-(3-ethoxy-4-methoxyphenyl)-2-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide has a molecular weight of 536.56 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[2-(3-ethoxy-4-methoxyphenyl)-2-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 137079169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).