3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid

C16H15N3O2 — CID 115932004

IUPAC3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
SMILESCCc1ccccc1Cn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C16H15N3O2/c1-2-11-6-3-4-7-12(11)10-19-15-13(16(20)21)8-5-9-14(15)17-18-19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyXKJCABHDCRNSJN-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.74
Rot. Bonds4

About 3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid

3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 115932004) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
PubChem CID115932004
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
SMILESCCc1ccccc1Cn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C16H15N3O2/c1-2-11-6-3-4-7-12(11)10-19-15-13(16(20)21)8-5-9-14(15)17-18-19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyXKJCABHDCRNSJN-UHFFFAOYSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115932040
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid
CID 114700672
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
CID 115932035
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106373277
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
CID 115931841
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid (CID 115932004) is 3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid is CCc1ccccc1Cn1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is XKJCABHDCRNSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-2-11-6-3-4-7-12(11)10-19-15-13(16(20)21)8-5-9-14(15)17-18-19/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of 3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid?
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115932004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).