1-aminobenzotriazole-4,7-diol

C6H6N4O2 — CID 136852909

IUPAC1-aminobenzotriazole-4,7-diol
SMILESNn1nnc2c(O)ccc(O)c21
InChIInChI=1S/C6H6N4O2/c7-10-6-4(12)2-1-3(11)5(6)8-9-10/h1-2,11-12H,7H2
InChIKeyUTLPLJVBTJASAO-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.44
Rot. Bonds

About 1-aminobenzotriazole-4,7-diol

1-aminobenzotriazole-4,7-diol (PubChem CID 136852909) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 1-aminobenzotriazole-4,7-diol.

Molecular Properties

Compound Name1-aminobenzotriazole-4,7-diol
PubChem CID136852909
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name1-aminobenzotriazole-4,7-diol
SMILESNn1nnc2c(O)ccc(O)c21
InChIInChI=1S/C6H6N4O2/c7-10-6-4(12)2-1-3(11)5(6)8-9-10/h1-2,11-12H,7H2
InChIKeyUTLPLJVBTJASAO-UHFFFAOYSA-N
XLogP-0.44
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminobenzotriazole-4,7-diol?
The IUPAC name of 1-aminobenzotriazole-4,7-diol (CID 136852909) is 1-aminobenzotriazole-4,7-diol.
What is the SMILES notation for 1-aminobenzotriazole-4,7-diol?
The canonical SMILES for 1-aminobenzotriazole-4,7-diol is Nn1nnc2c(O)ccc(O)c21.
What is the InChIKey of 1-aminobenzotriazole-4,7-diol?
The InChIKey is UTLPLJVBTJASAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c7-10-6-4(12)2-1-3(11)5(6)8-9-10/h1-2,11-12H,7H2.
What are the key properties of 1-aminobenzotriazole-4,7-diol?
1-aminobenzotriazole-4,7-diol has a molecular weight of 166.14 g/mol, XLogP of -0.44, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobenzotriazole-4,7-diol is sourced from PubChem (CID 136852909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).