2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid

C12H11ClN4O4 — CID 61399145

IUPAC2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid
SMILESCn1nc(Nc2ccc(C(=O)O)c(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C12H11ClN4O4/c1-16-10(18)9(15-17(2)12(16)21)14-6-3-4-7(11(19)20)8(13)5-6/h3-5H,1-2H3,(H,14,15)(H,19,20)
InChIKeyJQRAGCFCQOOJPL-UHFFFAOYSA-N
MW310.70 g/mol
LogP0.57
Rot. Bonds3

About 2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid

2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid (PubChem CID 61399145) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid
PubChem CID61399145
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid
SMILESCn1nc(Nc2ccc(C(=O)O)c(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C12H11ClN4O4/c1-16-10(18)9(15-17(2)12(16)21)14-6-3-4-7(11(19)20)8(13)5-6/h3-5H,1-2H3,(H,14,15)(H,19,20)
InChIKeyJQRAGCFCQOOJPL-UHFFFAOYSA-N
XLogP0.57
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid (CID 61399145) is 2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid is Cn1nc(Nc2ccc(C(=O)O)c(Cl)c2)c(=O)n(C)c1=O.
What is the InChIKey of 2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid?
The InChIKey is JQRAGCFCQOOJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c1-16-10(18)9(15-17(2)12(16)21)14-6-3-4-7(11(19)20)8(13)5-6/h3-5H,1-2H3,(H,14,15)(H,19,20).
What are the key properties of 2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid?
2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid has a molecular weight of 310.70 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid is sourced from PubChem (CID 61399145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).