7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione

C11H8ClN7O2 — CID 135450958

IUPAC7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
SMILESNc1nn2c(=O)[nH]c(=O)[nH]c2c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN7O2/c12-5-1-3-6(4-2-5)16-17-7-8(13)18-19-9(7)14-10(20)15-11(19)21/h1-4H,(H2,13,18)(H2,14,15,20,21)/b17-16+
InChIKeyCZBZXVYMGLEODL-WUKNDPDISA-N
MW305.69 g/mol
LogP1.36
Rot. Bonds2

About 7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione

7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione (PubChem CID 135450958) has the molecular formula C11H8ClN7O2 and a molecular weight of 305.69 g/mol. Its IUPAC name is 7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione.

Molecular Properties

Compound Name7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
PubChem CID135450958
Molecular FormulaC11H8ClN7O2
Molecular Weight305.69 g/mol
Exact Mass305.04
IUPAC Name7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
SMILESNc1nn2c(=O)[nH]c(=O)[nH]c2c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN7O2/c12-5-1-3-6(4-2-5)16-17-7-8(13)18-19-9(7)14-10(20)15-11(19)21/h1-4H,(H2,13,18)(H2,14,15,20,21)/b17-16+
InChIKeyCZBZXVYMGLEODL-WUKNDPDISA-N
XLogP1.36
TPSA133.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
The IUPAC name of 7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione (CID 135450958) is 7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione.
What is the SMILES notation for 7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
The canonical SMILES for 7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione is Nc1nn2c(=O)[nH]c(=O)[nH]c2c1/N=N/c1ccc(Cl)cc1.
What is the InChIKey of 7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
The InChIKey is CZBZXVYMGLEODL-WUKNDPDISA-N. The full InChI is InChI=1S/C11H8ClN7O2/c12-5-1-3-6(4-2-5)16-17-7-8(13)18-19-9(7)14-10(20)15-11(19)21/h1-4H,(H2,13,18)(H2,14,15,20,21)/b17-16+.
What are the key properties of 7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione has a molecular weight of 305.69 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-[(4-chlorophenyl)diazenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione is sourced from PubChem (CID 135450958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).