3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

C20H18ClN3O5 — CID 135871658

About 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135871658) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
• PubChem CID: 135871658
• Molecular Formula: C20H18ClN3O5
• Molecular Weight: 415.83 g/mol
• Exact Mass: 415.09
• IUPAC Name: 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
• SMILES: COc1cc(-c2nnc(CCC(=O)O)c(=O)[nH]2)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C20H18ClN3O5/c1-28-17-10-13(19-22-20(27)15(23-24-19)6-8-18(25)26)5-7-16(17)29-11-12-3-2-4-14(21)9-12/h2-5,7,9-10H,6,8,11H2,1H3,(H,25,26)(H,22,24,27)
• InChIKey: SQNXAORMVNTDPT-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.83
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?

The IUPAC name of 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135871658) is 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

What is the SMILES notation for 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?

The canonical SMILES for 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is COc1cc(-c2nnc(CCC(=O)O)c(=O)[nH]2)ccc1OCc1cccc(Cl)c1.

What is the InChIKey of 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?

The InChIKey is SQNXAORMVNTDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c1-28-17-10-13(19-22-20(27)15(23-24-19)6-8-18(25)26)5-7-16(17)29-11-12-3-2-4-14(21)9-12/h2-5,7,9-10H,6,8,11H2,1H3,(H,25,26)(H,22,24,27).

What are the key properties of 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?

3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 415.83 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135871658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).