6-amino-2-phenylbenzotriazole-5-carboxylic acid

C13H10N4O2 — CID 134867658

IUPAC6-amino-2-phenylbenzotriazole-5-carboxylic acid
SMILESNc1cc2nn(-c3ccccc3)nc2cc1C(=O)O
InChIInChI=1S/C13H10N4O2/c14-10-7-12-11(6-9(10)13(18)19)15-17(16-12)8-4-2-1-3-5-8/h1-7H,14H2,(H,18,19)
InChIKeyBTNSSLCUOVFZPZ-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.70
Rot. Bonds2

About 6-amino-2-phenylbenzotriazole-5-carboxylic acid

6-amino-2-phenylbenzotriazole-5-carboxylic acid (PubChem CID 134867658) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 6-amino-2-phenylbenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-phenylbenzotriazole-5-carboxylic acid
PubChem CID134867658
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name6-amino-2-phenylbenzotriazole-5-carboxylic acid
SMILESNc1cc2nn(-c3ccccc3)nc2cc1C(=O)O
InChIInChI=1S/C13H10N4O2/c14-10-7-12-11(6-9(10)13(18)19)15-17(16-12)8-4-2-1-3-5-8/h1-7H,14H2,(H,18,19)
InChIKeyBTNSSLCUOVFZPZ-UHFFFAOYSA-N
XLogP1.70
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-phenylbenzotriazole-5-carboxylic acid?
The IUPAC name of 6-amino-2-phenylbenzotriazole-5-carboxylic acid (CID 134867658) is 6-amino-2-phenylbenzotriazole-5-carboxylic acid.
What is the SMILES notation for 6-amino-2-phenylbenzotriazole-5-carboxylic acid?
The canonical SMILES for 6-amino-2-phenylbenzotriazole-5-carboxylic acid is Nc1cc2nn(-c3ccccc3)nc2cc1C(=O)O.
What is the InChIKey of 6-amino-2-phenylbenzotriazole-5-carboxylic acid?
The InChIKey is BTNSSLCUOVFZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-10-7-12-11(6-9(10)13(18)19)15-17(16-12)8-4-2-1-3-5-8/h1-7H,14H2,(H,18,19).
What are the key properties of 6-amino-2-phenylbenzotriazole-5-carboxylic acid?
6-amino-2-phenylbenzotriazole-5-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-phenylbenzotriazole-5-carboxylic acid is sourced from PubChem (CID 134867658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).