3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid

C17H13N5O5 — CID 136716664

IUPAC3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(Nc3cccc(C(=O)O)c3)[nH]c(=O)n2)c1
InChIInChI=1S/C17H13N5O5/c23-13(24)9-3-1-5-11(7-9)18-15-20-16(22-17(27)21-15)19-12-6-2-4-10(8-12)14(25)26/h1-8H,(H,23,24)(H,25,26)(H3,18,19,20,21,22,27)
InChIKeyRONHWKINEVNZIO-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.05
Rot. Bonds6

About 3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid

3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 136716664) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is 3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID136716664
Molecular FormulaC17H13N5O5
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Name3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(Nc3cccc(C(=O)O)c3)[nH]c(=O)n2)c1
InChIInChI=1S/C17H13N5O5/c23-13(24)9-3-1-5-11(7-9)18-15-20-16(22-17(27)21-15)19-12-6-2-4-10(8-12)14(25)26/h1-8H,(H,23,24)(H,25,26)(H3,18,19,20,21,22,27)
InChIKeyRONHWKINEVNZIO-UHFFFAOYSA-N
XLogP2.05
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]benzoic acid
CID 146541131
6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58716209
6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
CID 86206737
3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid
CID 50878352
3-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 175916852
2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid
CID 146311008
3-(2,6-dichloroanilino)benzoic acid
CID 56930861
2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563075
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
3-[(6-oxo-1H-pyridazin-3-yl)amino]benzoic acid
CID 71521390
6-(3-hydroxyanilino)-1H-1,3,5-triazine-2,4-dione
CID 45093594
3-(1H-pyrazol-4-ylamino)benzoic acid
CID 115022807

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid (CID 136716664) is 3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc(Nc3cccc(C(=O)O)c3)[nH]c(=O)n2)c1.
What is the InChIKey of 3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is RONHWKINEVNZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5/c23-13(24)9-3-1-5-11(7-9)18-15-20-16(22-17(27)21-15)19-12-6-2-4-10(8-12)14(25)26/h1-8H,(H,23,24)(H,25,26)(H3,18,19,20,21,22,27).
What are the key properties of 3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 367.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 136716664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).