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

C11H10N4O3 — CID 135460615

IUPAC4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid
SMILESCc1nnc(Nc2ccc(C(=O)O)cc2)[nH]c1=O
InChIInChI=1S/C11H10N4O3/c1-6-9(16)13-11(15-14-6)12-8-4-2-7(3-5-8)10(17)18/h2-5H,1H3,(H,17,18)(H2,12,13,15,16)
InChIKeyGNPSXYPWOCQOSZ-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.92
Rot. Bonds3

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

4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid (PubChem CID 135460615) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid
PubChem CID135460615
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid
SMILESCc1nnc(Nc2ccc(C(=O)O)cc2)[nH]c1=O
InChIInChI=1S/C11H10N4O3/c1-6-9(16)13-11(15-14-6)12-8-4-2-7(3-5-8)10(17)18/h2-5H,1H3,(H,17,18)(H2,12,13,15,16)
InChIKeyGNPSXYPWOCQOSZ-UHFFFAOYSA-N
XLogP0.92
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid (CID 135460615) is 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid is Cc1nnc(Nc2ccc(C(=O)O)cc2)[nH]c1=O.
What is the InChIKey of 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid?
The InChIKey is GNPSXYPWOCQOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-6-9(16)13-11(15-14-6)12-8-4-2-7(3-5-8)10(17)18/h2-5H,1H3,(H,17,18)(H2,12,13,15,16).
What are the key properties of 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid?
4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid has a molecular weight of 246.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid is sourced from PubChem (CID 135460615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).