3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol

C13H12N8O2S — CID 169013678

IUPAC3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol
SMILESCc1nsc(/N=N/c2cc(O)c(O)c(/N=N/c3ccnn3C)c2)n1
InChIInChI=1S/C13H12N8O2S/c1-7-15-13(24-20-7)19-16-8-5-9(12(23)10(22)6-8)17-18-11-3-4-14-21(11)2/h3-6,22-23H,1-2H3/b18-17+,19-16+
InChIKeyQESYISXOJCDFBQ-KEGYOGFESA-N
MW344.36 g/mol
LogP3.82
Rot. Bonds4

About 3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol

3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol (PubChem CID 169013678) has the molecular formula C13H12N8O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is 3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol
PubChem CID169013678
Molecular FormulaC13H12N8O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol
SMILESCc1nsc(/N=N/c2cc(O)c(O)c(/N=N/c3ccnn3C)c2)n1
InChIInChI=1S/C13H12N8O2S/c1-7-15-13(24-20-7)19-16-8-5-9(12(23)10(22)6-8)17-18-11-3-4-14-21(11)2/h3-6,22-23H,1-2H3/b18-17+,19-16+
InChIKeyQESYISXOJCDFBQ-KEGYOGFESA-N
XLogP3.82
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol?
The IUPAC name of 3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol (CID 169013678) is 3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol?
The canonical SMILES for 3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol is Cc1nsc(/N=N/c2cc(O)c(O)c(/N=N/c3ccnn3C)c2)n1.
What is the InChIKey of 3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol?
The InChIKey is QESYISXOJCDFBQ-KEGYOGFESA-N. The full InChI is InChI=1S/C13H12N8O2S/c1-7-15-13(24-20-7)19-16-8-5-9(12(23)10(22)6-8)17-18-11-3-4-14-21(11)2/h3-6,22-23H,1-2H3/b18-17+,19-16+.
What are the key properties of 3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol?
3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol has a molecular weight of 344.36 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpyrazol-3-yl)diazenyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]benzene-1,2-diol is sourced from PubChem (CID 169013678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).