3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid

C20H15N3O2 — CID 85468801

IUPAC3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid
SMILESCn1nnc2cc(-c3ccc(-c4ccccc4)cc3)cc(C(=O)O)c21
InChIInChI=1S/C20H15N3O2/c1-23-19-17(20(24)25)11-16(12-18(19)21-22-23)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,25)
InChIKeyAOAHZBKUEWYIIO-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.00
Rot. Bonds3

About 3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid

3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid (PubChem CID 85468801) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid
PubChem CID85468801
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid
SMILESCn1nnc2cc(-c3ccc(-c4ccccc4)cc3)cc(C(=O)O)c21
InChIInChI=1S/C20H15N3O2/c1-23-19-17(20(24)25)11-16(12-18(19)21-22-23)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,25)
InChIKeyAOAHZBKUEWYIIO-UHFFFAOYSA-N
XLogP4.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid (CID 85468801) is 3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid is Cn1nnc2cc(-c3ccc(-c4ccccc4)cc3)cc(C(=O)O)c21.
What is the InChIKey of 3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is AOAHZBKUEWYIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-23-19-17(20(24)25)11-16(12-18(19)21-22-23)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,25).
What are the key properties of 3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid?
3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 85468801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).