3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid

C14H10ClN3O2 — CID 82783923

IUPAC3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1ccc(-n2nnc3ccc(C(=O)O)cc32)cc1Cl
InChIInChI=1S/C14H10ClN3O2/c1-8-2-4-10(7-11(8)15)18-13-6-9(14(19)20)3-5-12(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyVWOROULLADAUHP-UHFFFAOYSA-N
MW287.71 g/mol
LogP3.08
Rot. Bonds2

About 3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid

3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid (PubChem CID 82783923) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid
PubChem CID82783923
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1ccc(-n2nnc3ccc(C(=O)O)cc32)cc1Cl
InChIInChI=1S/C14H10ClN3O2/c1-8-2-4-10(7-11(8)15)18-13-6-9(14(19)20)3-5-12(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyVWOROULLADAUHP-UHFFFAOYSA-N
XLogP3.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid (CID 82783923) is 3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid is Cc1ccc(-n2nnc3ccc(C(=O)O)cc32)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid?
The InChIKey is VWOROULLADAUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c1-8-2-4-10(7-11(8)15)18-13-6-9(14(19)20)3-5-12(13)16-17-18/h2-7H,1H3,(H,19,20).
What are the key properties of 3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid?
3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid has a molecular weight of 287.71 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82783923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).