3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid

C17H13N3O4 — CID 82554445

IUPAC3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nc(-c3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C17H13N3O4/c21-15-14(12-6-2-1-3-7-12)19-20(17(24)18-15)10-11-5-4-8-13(9-11)16(22)23/h1-9H,10H2,(H,22,23)(H,18,21,24)
InChIKeyOEZHKHAJTHXXLH-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.35
Rot. Bonds4

About 3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid

3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid (PubChem CID 82554445) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid
PubChem CID82554445
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nc(-c3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C17H13N3O4/c21-15-14(12-6-2-1-3-7-12)19-20(17(24)18-15)10-11-5-4-8-13(9-11)16(22)23/h1-9H,10H2,(H,22,23)(H,18,21,24)
InChIKeyOEZHKHAJTHXXLH-UHFFFAOYSA-N
XLogP1.35
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid with MolForge

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Related Compounds

4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid
CID 82554449
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
2-acetyl-6-phenyl-1,2,4-triazine-3,5-dione
CID 59496098
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid
CID 174424162
3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid
CID 154745533
3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 146562863
3-[[5-[(3R)-oxolan-3-yl]-4-phenylimidazol-1-yl]methyl]benzoic acid
CID 97136318
3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid
CID 107409486
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
CID 82204374
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 90332883

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid (CID 82554445) is 3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2nc(-c3ccccc3)c(=O)[nH]c2=O)c1.
What is the InChIKey of 3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid?
The InChIKey is OEZHKHAJTHXXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-15-14(12-6-2-1-3-7-12)19-20(17(24)18-15)10-11-5-4-8-13(9-11)16(22)23/h1-9H,10H2,(H,22,23)(H,18,21,24).
What are the key properties of 3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid?
3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid has a molecular weight of 323.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 82554445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).