1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid

C11H13N3O3S — CID 113484146

IUPAC1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(Cn1nnc2cc(C(=O)O)ccc21)S(C)=O
InChIInChI=1S/C11H13N3O3S/c1-7(18(2)17)6-14-10-4-3-8(11(15)16)5-9(10)12-13-14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyJCBOTDIXQKHZPV-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.90
Rot. Bonds4

About 1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid

1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid (PubChem CID 113484146) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
PubChem CID113484146
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(Cn1nnc2cc(C(=O)O)ccc21)S(C)=O
InChIInChI=1S/C11H13N3O3S/c1-7(18(2)17)6-14-10-4-3-8(11(15)16)5-9(10)12-13-14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyJCBOTDIXQKHZPV-UHFFFAOYSA-N
XLogP0.90
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
CID 3717787
1-prop-2-ynylbenzotriazole-5-carboxylic acid
CID 83524568
1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
CID 83143303
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid
CID 82771061
1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid
CID 114116739
1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid
CID 80522432
1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid
CID 106345754
1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid
CID 61464822

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid (CID 113484146) is 1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid is CC(Cn1nnc2cc(C(=O)O)ccc21)S(C)=O.
What is the InChIKey of 1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid?
The InChIKey is JCBOTDIXQKHZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-7(18(2)17)6-14-10-4-3-8(11(15)16)5-9(10)12-13-14/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid?
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 113484146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).