1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid

C14H11N3O2S — CID 115541691

IUPAC1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
SMILESCSc1ccc(-n2nnc3c(C(=O)O)cccc32)cc1
InChIInChI=1S/C14H11N3O2S/c1-20-10-7-5-9(6-8-10)17-12-4-2-3-11(14(18)19)13(12)15-16-17/h2-8H,1H3,(H,18,19)
InChIKeyODNGUKBEZNYVLU-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.84
Rot. Bonds3

About 1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid

1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid (PubChem CID 115541691) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
PubChem CID115541691
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
SMILESCSc1ccc(-n2nnc3c(C(=O)O)cccc32)cc1
InChIInChI=1S/C14H11N3O2S/c1-20-10-7-5-9(6-8-10)17-12-4-2-3-11(14(18)19)13(12)15-16-17/h2-8H,1H3,(H,18,19)
InChIKeyODNGUKBEZNYVLU-UHFFFAOYSA-N
XLogP2.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 107645083
1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid
CID 115541874
1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
CID 115541690
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541947
1-propan-2-ylbenzotriazole-4-carboxylic acid
CID 83832712
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
CID 115541689
1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 83078777
1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid
CID 113457829
1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid
CID 115541988
1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541813

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid (CID 115541691) is 1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid is CSc1ccc(-n2nnc3c(C(=O)O)cccc32)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is ODNGUKBEZNYVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-20-10-7-5-9(6-8-10)17-12-4-2-3-11(14(18)19)13(12)15-16-17/h2-8H,1H3,(H,18,19).
What are the key properties of 1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid?
1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid has a molecular weight of 285.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).