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

C27H30FN7O4 — CID 137019892

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

acetic acid;4-[2-[3-ethyl-5-(2-fluoroethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (PubChem CID 137019892) has the molecular formula C27H30FN7O4 and a molecular weight of 535.58 g/mol. Its IUPAC name is acetic acid;4-[2-[3-ethyl-5-(2-fluoroethoxy)phenyl]-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-ethyl-5-(2-fluoroethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• PubChem CID: 137019892
• Molecular Formula: C27H30FN7O4
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.23
• IUPAC Name: acetic acid;4-[2-[3-ethyl-5-(2-fluoroethoxy)phenyl]-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(CC)cc(OCCF)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C25H26FN7O2.C2H4O2/c1-2-16-12-19(15-20(13-16)35-11-8-26)21(14-17-4-6-18(7-5-17)22(27)28)23-31-25(34)33(32-23)24-29-9-3-10-30-24;1-2(3)4/h3-7,9-10,12-13,15,21H,2,8,11,14H2,1H3,(H3,27,28)(H,31,32,34);1H3,(H,3,4)
• InChIKey: XSKOAUWXOIVAIY-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 172.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.01
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-ethyl-5-(2-fluoroethoxy)phenyl]-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-ethyl-5-(2-fluoroethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (CID 137019892) is acetic acid;4-[2-[3-ethyl-5-(2-fluoroethoxy)phenyl]-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-ethyl-5-(2-fluoroethoxy)phenyl]-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-ethyl-5-(2-fluoroethoxy)phenyl]-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(CC)cc(OCCF)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

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

The InChIKey is XSKOAUWXOIVAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2.C2H4O2/c1-2-16-12-19(15-20(13-16)35-11-8-26)21(14-17-4-6-18(7-5-17)22(27)28)23-31-25(34)33(32-23)24-29-9-3-10-30-24;1-2(3)4/h3-7,9-10,12-13,15,21H,2,8,11,14H2,1H3,(H3,27,28)(H,31,32,34);1H3,(H,3,4).

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

acetic acid;4-[2-[3-ethyl-5-(2-fluoroethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide has a molecular weight of 535.58 g/mol, XLogP of 3.01, 10 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-ethyl-5-(2-fluoroethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 137019892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).