3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid

C16H15N3O2 — CID 115932035

IUPAC3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
SMILESCc1ccccc1CCn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C16H15N3O2/c1-11-5-2-3-6-12(11)9-10-19-15-13(16(20)21)7-4-8-14(15)17-18-19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyVNYAHHKSKOTBCX-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.68
Rot. Bonds4

About 3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid

3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid (PubChem CID 115932035) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
PubChem CID115932035
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
SMILESCc1ccccc1CCn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C16H15N3O2/c1-11-5-2-3-6-12(11)9-10-19-15-13(16(20)21)7-4-8-14(15)17-18-19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyVNYAHHKSKOTBCX-UHFFFAOYSA-N
XLogP2.68
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid
CID 114700672
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
CID 115931841
3-[3-(dimethylamino)-2,2-dimethylpropyl]benzotriazole-4-carboxylic acid
CID 115931807
3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115932040
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid
CID 106293446

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid (CID 115932035) is 3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid is Cc1ccccc1CCn1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid?
The InChIKey is VNYAHHKSKOTBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-5-2-3-6-12(11)9-10-19-15-13(16(20)21)7-4-8-14(15)17-18-19/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid?
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115932035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).