1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid

C14H11N3O2S — CID 107645083

IUPAC1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
SMILESCSc1ccccc1-n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C14H11N3O2S/c1-20-12-8-3-2-6-10(12)17-11-7-4-5-9(14(18)19)13(11)15-16-17/h2-8H,1H3,(H,18,19)
InChIKeyCKRWPCJQWYKQPT-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.84
Rot. Bonds3

About 1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid

1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid (PubChem CID 107645083) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
PubChem CID107645083
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
SMILESCSc1ccccc1-n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C14H11N3O2S/c1-20-12-8-3-2-6-10(12)17-11-7-4-5-9(14(18)19)13(11)15-16-17/h2-8H,1H3,(H,18,19)
InChIKeyCKRWPCJQWYKQPT-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

Analyze 1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 115541691
1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
CID 115541689
5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
CID 43142067
1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid
CID 115541874
1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid
CID 115541988
1-propan-2-ylbenzotriazole-4-carboxylic acid
CID 83832712
1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541813
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 83078777
5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
CID 43325203
1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
CID 115541690

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid (CID 107645083) is 1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid is CSc1ccccc1-n1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is CKRWPCJQWYKQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-20-12-8-3-2-6-10(12)17-11-7-4-5-9(14(18)19)13(11)15-16-17/h2-8H,1H3,(H,18,19).
What are the key properties of 1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid?
1-(2-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-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 107645083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).