2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C17H12N12O8 — CID 135489404

IUPAC2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESNc1n[nH]c(N)c1/N=N/c1cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)c1
InChIInChI=1S/C17H12N12O8/c18-10-7(11(19)25-24-10)23-22-4-1-5(28-16(36)20-12(30)8(26-28)14(32)33)3-6(2-4)29-17(37)21-13(31)9(27-29)15(34)35/h1-3H,(H,32,33)(H,34,35)(H,20,30,36)(H,21,31,37)(H5,18,19,24,25)/b23-22+
InChIKeyNIYJMIODVKLJDI-GHVJWSGMSA-N
MW512.36 g/mol
LogP-2.15
Rot. Bonds6

About 2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 135489404) has the molecular formula C17H12N12O8 and a molecular weight of 512.36 g/mol. Its IUPAC name is 2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID135489404
Molecular FormulaC17H12N12O8
Molecular Weight512.36 g/mol
Exact Mass512.09
IUPAC Name2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESNc1n[nH]c(N)c1/N=N/c1cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)c1
InChIInChI=1S/C17H12N12O8/c18-10-7(11(19)25-24-10)23-22-4-1-5(28-16(36)20-12(30)8(26-28)14(32)33)3-6(2-4)29-17(37)21-13(31)9(27-29)15(34)35/h1-3H,(H,32,33)(H,34,35)(H,20,30,36)(H,21,31,37)(H5,18,19,24,25)/b23-22+
InChIKeyNIYJMIODVKLJDI-GHVJWSGMSA-N
XLogP-2.15
TPSA315.54 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 5-2.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 135489404) is 2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is Nc1n[nH]c(N)c1/N=N/c1cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)c1.
What is the InChIKey of 2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is NIYJMIODVKLJDI-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H12N12O8/c18-10-7(11(19)25-24-10)23-22-4-1-5(28-16(36)20-12(30)8(26-28)14(32)33)3-6(2-4)29-17(37)21-13(31)9(27-29)15(34)35/h1-3H,(H,32,33)(H,34,35)(H,20,30,36)(H,21,31,37)(H5,18,19,24,25)/b23-22+.
What are the key properties of 2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 512.36 g/mol, XLogP of -2.15, 6 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 135489404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).