4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid

C19H14F3N3O5 — CID 46003705

About 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid

4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid (PubChem CID 46003705) has the molecular formula C19H14F3N3O5 and a molecular weight of 421.33 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid
• PubChem CID: 46003705
• Molecular Formula: C19H14F3N3O5
• Molecular Weight: 421.33 g/mol
• Exact Mass: 421.09
• IUPAC Name: 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid
• SMILES: COc1cccc(Cn2c(=O)c(C(=O)O)nn(-c3ccc(C(F)(F)F)cc3)c2=O)c1
• InChI: InChI=1S/C19H14F3N3O5/c1-30-14-4-2-3-11(9-14)10-24-16(26)15(17(27)28)23-25(18(24)29)13-7-5-12(6-8-13)19(20,21)22/h2-9H,10H2,1H3,(H,27,28)
• InChIKey: CRKAOOVZNXUEDW-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.33
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid?

The IUPAC name of 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid (CID 46003705) is 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid.

What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid?

The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid is COc1cccc(Cn2c(=O)c(C(=O)O)nn(-c3ccc(C(F)(F)F)cc3)c2=O)c1.

What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid?

The InChIKey is CRKAOOVZNXUEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O5/c1-30-14-4-2-3-11(9-14)10-24-16(26)15(17(27)28)23-25(18(24)29)13-7-5-12(6-8-13)19(20,21)22/h2-9H,10H2,1H3,(H,27,28).

What are the key properties of 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid?

4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid has a molecular weight of 421.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 46003705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).