3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid

C16H15N3O2 — CID 82771053

IUPAC3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid
SMILESCC(C)c1ccccc1-n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H15N3O2/c1-10(2)12-5-3-4-6-14(12)19-15-9-11(16(20)21)7-8-13(15)17-18-19/h3-10H,1-2H3,(H,20,21)
InChIKeyMRSBUEFFHRCJKS-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.24
Rot. Bonds3

About 3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid

3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid (PubChem CID 82771053) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid
PubChem CID82771053
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid
SMILESCC(C)c1ccccc1-n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H15N3O2/c1-10(2)12-5-3-4-6-14(12)19-15-9-11(16(20)21)7-8-13(15)17-18-19/h3-10H,1-2H3,(H,20,21)
InChIKeyMRSBUEFFHRCJKS-UHFFFAOYSA-N
XLogP3.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid
CID 82770773
3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783804
3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769382
3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid
CID 82770771
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
3-(4-methylpentan-2-yl)benzotriazole-5-carboxylic acid
CID 82784687
3-(2,3,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769520
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
3-(2-bromo-5-chlorophenyl)benzotriazole-5-carboxylic acid
CID 82784559
3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid
CID 82768971

Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid (CID 82771053) is 3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid is CC(C)c1ccccc1-n1nnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid?
The InChIKey is MRSBUEFFHRCJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-10(2)12-5-3-4-6-14(12)19-15-9-11(16(20)21)7-8-13(15)17-18-19/h3-10H,1-2H3,(H,20,21).
What are the key properties of 3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid?
3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82771053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).