4-phenyltriazine-5-carboxylic acid

C10H7N3O2 — CID 141099391

IUPAC4-phenyltriazine-5-carboxylic acid
SMILESO=C(O)c1cnnnc1-c1ccccc1
InChIInChI=1S/C10H7N3O2/c14-10(15)8-6-11-13-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,14,15)
InChIKeyHGWIUTRJKKVRFA-UHFFFAOYSA-N
MW201.19 g/mol
LogP1.24
Rot. Bonds2

About 4-phenyltriazine-5-carboxylic acid

4-phenyltriazine-5-carboxylic acid (PubChem CID 141099391) has the molecular formula C10H7N3O2 and a molecular weight of 201.19 g/mol. Its IUPAC name is 4-phenyltriazine-5-carboxylic acid.

Molecular Properties

Compound Name4-phenyltriazine-5-carboxylic acid
PubChem CID141099391
Molecular FormulaC10H7N3O2
Molecular Weight201.19 g/mol
Exact Mass201.05
IUPAC Name4-phenyltriazine-5-carboxylic acid
SMILESO=C(O)c1cnnnc1-c1ccccc1
InChIInChI=1S/C10H7N3O2/c14-10(15)8-6-11-13-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,14,15)
InChIKeyHGWIUTRJKKVRFA-UHFFFAOYSA-N
XLogP1.24
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyltriazine-5-carboxylic acid?
The IUPAC name of 4-phenyltriazine-5-carboxylic acid (CID 141099391) is 4-phenyltriazine-5-carboxylic acid.
What is the SMILES notation for 4-phenyltriazine-5-carboxylic acid?
The canonical SMILES for 4-phenyltriazine-5-carboxylic acid is O=C(O)c1cnnnc1-c1ccccc1.
What is the InChIKey of 4-phenyltriazine-5-carboxylic acid?
The InChIKey is HGWIUTRJKKVRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c14-10(15)8-6-11-13-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,14,15).
What are the key properties of 4-phenyltriazine-5-carboxylic acid?
4-phenyltriazine-5-carboxylic acid has a molecular weight of 201.19 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyltriazine-5-carboxylic acid is sourced from PubChem (CID 141099391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).