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

C17H14N4O4 — CID 82554449

IUPAC4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid
SMILESNc1ccccc1-c1nn(Cc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H14N4O4/c18-13-4-2-1-3-12(13)14-15(22)19-17(25)21(20-14)9-10-5-7-11(8-6-10)16(23)24/h1-8H,9,18H2,(H,23,24)(H,19,22,25)
InChIKeyVVERPTFXSOUSJW-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.93
Rot. Bonds4

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

4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid (PubChem CID 82554449) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid
PubChem CID82554449
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid
SMILESNc1ccccc1-c1nn(Cc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H14N4O4/c18-13-4-2-1-3-12(13)14-15(22)19-17(25)21(20-14)9-10-5-7-11(8-6-10)16(23)24/h1-8H,9,18H2,(H,23,24)(H,19,22,25)
InChIKeyVVERPTFXSOUSJW-UHFFFAOYSA-N
XLogP0.93
TPSA131.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid (CID 82554449) is 4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid is Nc1ccccc1-c1nn(Cc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid?
The InChIKey is VVERPTFXSOUSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c18-13-4-2-1-3-12(13)14-15(22)19-17(25)21(20-14)9-10-5-7-11(8-6-10)16(23)24/h1-8H,9,18H2,(H,23,24)(H,19,22,25).
What are the key properties of 4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid?
4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid has a molecular weight of 338.32 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-aminophenyl)-3,5-dioxo-1,2,4-triazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 82554449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).