3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid

C13H9N5O10S2 — CID 135794658

About 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid

3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 135794658) has the molecular formula C13H9N5O10S2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
• PubChem CID: 135794658
• Molecular Formula: C13H9N5O10S2
• Molecular Weight: 459.37 g/mol
• Exact Mass: 458.98
• IUPAC Name: 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
• SMILES: O=C(O)c1nc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(O)cc23)n[nH]1
• InChI: InChI=1S/C13H9N5O10S2/c19-6-3-5-4(1-7(6)29(23,24)25)2-8(30(26,27)28)10(20)9(5)15-17-13-14-11(12(21)22)16-18-13/h1-3,19-20H,(H,21,22)(H,14,16,18)(H,23,24,25)(H,26,27,28)/b17-15+
• InChIKey: IHUALBMWESBISV-BMRADRMJSA-N
• XLogP: 0.98
• TPSA: 252.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	459.37
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?

The IUPAC name of 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid (CID 135794658) is 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid.

What is the SMILES notation for 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?

The canonical SMILES for 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid is O=C(O)c1nc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(O)cc23)n[nH]1.

What is the InChIKey of 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?

The InChIKey is IHUALBMWESBISV-BMRADRMJSA-N. The full InChI is InChI=1S/C13H9N5O10S2/c19-6-3-5-4(1-7(6)29(23,24)25)2-8(30(26,27)28)10(20)9(5)15-17-13-14-11(12(21)22)16-18-13/h1-3,19-20H,(H,21,22)(H,14,16,18)(H,23,24,25)(H,26,27,28)/b17-15+.

What are the key properties of 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?

3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 459.37 g/mol, XLogP of 0.98, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 135794658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).