3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid

C11H13N3O2S — CID 112576726

IUPAC3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
SMILESCSCCCn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C11H13N3O2S/c1-17-7-3-6-14-10-8(11(15)16)4-2-5-9(10)12-13-14/h2,4-5H,3,6-7H2,1H3,(H,15,16)
InChIKeyXVRGBQLALZKNAF-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.88
Rot. Bonds5

About 3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid

3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid (PubChem CID 112576726) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
PubChem CID112576726
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
SMILESCSCCCn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C11H13N3O2S/c1-17-7-3-6-14-10-8(11(15)16)4-2-5-9(10)12-13-14/h2,4-5H,3,6-7H2,1H3,(H,15,16)
InChIKeyXVRGBQLALZKNAF-UHFFFAOYSA-N
XLogP1.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
CID 115931841
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
CID 115932035
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid
CID 112577314
3-[3-(dimethylamino)-2,2-dimethylpropyl]benzotriazole-4-carboxylic acid
CID 115931807
3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid
CID 106293446

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid (CID 112576726) is 3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid is CSCCCn1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid?
The InChIKey is XVRGBQLALZKNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-17-7-3-6-14-10-8(11(15)16)4-2-5-9(10)12-13-14/h2,4-5H,3,6-7H2,1H3,(H,15,16).
What are the key properties of 3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid?
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 112576726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).