3-(2-phenylpropyl)benzotriazole-5-carboxylic acid

C16H15N3O2 — CID 104591637

IUPAC3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(Cn1nnc2ccc(C(=O)O)cc21)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-11(12-5-3-2-4-6-12)10-19-15-9-13(16(20)21)7-8-14(15)17-18-19/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeySMIGLRZVHNYJJT-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.93
Rot. Bonds4

About 3-(2-phenylpropyl)benzotriazole-5-carboxylic acid

3-(2-phenylpropyl)benzotriazole-5-carboxylic acid (PubChem CID 104591637) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(2-phenylpropyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
PubChem CID104591637
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(Cn1nnc2ccc(C(=O)O)cc21)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-11(12-5-3-2-4-6-12)10-19-15-9-13(16(20)21)7-8-14(15)17-18-19/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeySMIGLRZVHNYJJT-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
CID 83143303
3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid
CID 82771061
3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82784064
3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
3-(4-methylpentan-2-yl)benzotriazole-5-carboxylic acid
CID 82784687
3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid
CID 82783788
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076
3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid
CID 82771053
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid
CID 82769849

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylpropyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(2-phenylpropyl)benzotriazole-5-carboxylic acid (CID 104591637) is 3-(2-phenylpropyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-phenylpropyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(2-phenylpropyl)benzotriazole-5-carboxylic acid is CC(Cn1nnc2ccc(C(=O)O)cc21)c1ccccc1.
What is the InChIKey of 3-(2-phenylpropyl)benzotriazole-5-carboxylic acid?
The InChIKey is SMIGLRZVHNYJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11(12-5-3-2-4-6-12)10-19-15-9-13(16(20)21)7-8-14(15)17-18-19/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 3-(2-phenylpropyl)benzotriazole-5-carboxylic acid?
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylpropyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 104591637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).