5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid

C10H10N6O3 — CID 2722141

IUPAC5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid
SMILESNc1nnc(Nc2ccc(O)c(C(=O)O)c2)nc1N
InChIInChI=1S/C10H10N6O3/c11-7-8(12)15-16-10(14-7)13-4-1-2-6(17)5(3-4)9(18)19/h1-3,17H,(H2,12,15)(H,18,19)(H3,11,13,14,16)
InChIKeyCSMZLQPPRGUFRA-UHFFFAOYSA-N
MW262.23 g/mol
LogP0.18
Rot. Bonds3

About 5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid

5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid (PubChem CID 2722141) has the molecular formula C10H10N6O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid
PubChem CID2722141
Molecular FormulaC10H10N6O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid
SMILESNc1nnc(Nc2ccc(O)c(C(=O)O)c2)nc1N
InChIInChI=1S/C10H10N6O3/c11-7-8(12)15-16-10(14-7)13-4-1-2-6(17)5(3-4)9(18)19/h1-3,17H,(H2,12,15)(H,18,19)(H3,11,13,14,16)
InChIKeyCSMZLQPPRGUFRA-UHFFFAOYSA-N
XLogP0.18
TPSA160.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-(sulfanylamino)benzoic acid
CID 170946645
3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine
CID 1492761
5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 90489143
2-hydroxy-5-[(6-nitro-3-pyridinyl)amino]benzoic acid
CID 28854197
5-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 695891
2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid
CID 105362170
5-amino-2-hydroxybenzoic acid;methanol
CID 143451983
dipotassium;5-amino-2-hydroxybenzoic acid;hydride
CID 173393378
5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid
CID 93214091
5-[(2,5-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 107721538
4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid
CID 1414259
4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
CID 167516948

Frequently Asked Questions

What is the IUPAC name of 5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid (CID 2722141) is 5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid is Nc1nnc(Nc2ccc(O)c(C(=O)O)c2)nc1N.
What is the InChIKey of 5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid?
The InChIKey is CSMZLQPPRGUFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3/c11-7-8(12)15-16-10(14-7)13-4-1-2-6(17)5(3-4)9(18)19/h1-3,17H,(H2,12,15)(H,18,19)(H3,11,13,14,16).
What are the key properties of 5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid?
5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid has a molecular weight of 262.23 g/mol, XLogP of 0.18, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 2722141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).