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

C12H12N4O4S — CID 107785713

IUPAC2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
SMILESCc1cc(Sc2nc(=O)c(=O)[nH]n2C)cc(C(=O)O)c1N
InChIInChI=1S/C12H12N4O4S/c1-5-3-6(4-7(8(5)13)11(19)20)21-12-14-9(17)10(18)15-16(12)2/h3-4H,13H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyXJLVGXJMZKGBRA-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.21
Rot. Bonds3

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

2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid (PubChem CID 107785713) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
PubChem CID107785713
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
SMILESCc1cc(Sc2nc(=O)c(=O)[nH]n2C)cc(C(=O)O)c1N
InChIInChI=1S/C12H12N4O4S/c1-5-3-6(4-7(8(5)13)11(19)20)21-12-14-9(17)10(18)15-16(12)2/h3-4H,13H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyXJLVGXJMZKGBRA-UHFFFAOYSA-N
XLogP0.21
TPSA131.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid (CID 107785713) is 2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid is Cc1cc(Sc2nc(=O)c(=O)[nH]n2C)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid?
The InChIKey is XJLVGXJMZKGBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-5-3-6(4-7(8(5)13)11(19)20)21-12-14-9(17)10(18)15-16(12)2/h3-4H,13H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid?
2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid has a molecular weight of 308.32 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 107785713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).