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

C26H27N7O4 — CID 137117726

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

acetic acid;4-[2-(3-ethenyl-4-methoxyphenyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (PubChem CID 137117726) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is acetic acid;4-[2-(3-ethenyl-4-methoxyphenyl)-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-ethenyl-4-methoxyphenyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• PubChem CID: 137117726
• Molecular Formula: C26H27N7O4
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.21
• IUPAC Name: acetic acid;4-[2-(3-ethenyl-4-methoxyphenyl)-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(c2ccc(OC)c(C=C)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C24H23N7O2.C2H4O2/c1-3-16-14-18(9-10-20(16)33-2)19(13-15-5-7-17(8-6-15)21(25)26)22-29-24(32)31(30-22)23-27-11-4-12-28-23;1-2(3)4/h3-12,14,19H,1,13H2,2H3,(H3,25,26)(H,29,30,32);1H3,(H,3,4)
• InChIKey: OHDZZPIPRXMSMQ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 172.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	2.75
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-ethenyl-4-methoxyphenyl)-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-ethenyl-4-methoxyphenyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (CID 137117726) is acetic acid;4-[2-(3-ethenyl-4-methoxyphenyl)-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-ethenyl-4-methoxyphenyl)-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-ethenyl-4-methoxyphenyl)-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(c2ccc(OC)c(C=C)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

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

The InChIKey is OHDZZPIPRXMSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2.C2H4O2/c1-3-16-14-18(9-10-20(16)33-2)19(13-15-5-7-17(8-6-15)21(25)26)22-29-24(32)31(30-22)23-27-11-4-12-28-23;1-2(3)4/h3-12,14,19H,1,13H2,2H3,(H3,25,26)(H,29,30,32);1H3,(H,3,4).

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

acetic acid;4-[2-(3-ethenyl-4-methoxyphenyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide has a molecular weight of 501.55 g/mol, XLogP of 2.75, 8 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-ethenyl-4-methoxyphenyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 137117726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).