3-propylbenzotriazole-4-carboxylic acid

C10H11N3O2 — CID 112576582

IUPAC3-propylbenzotriazole-4-carboxylic acid
SMILESCCCn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C10H11N3O2/c1-2-6-13-9-7(10(14)15)4-3-5-8(9)11-12-13/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyMOYACCVEBBSSFS-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.54
Rot. Bonds3

About 3-propylbenzotriazole-4-carboxylic acid

3-propylbenzotriazole-4-carboxylic acid (PubChem CID 112576582) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-propylbenzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-propylbenzotriazole-4-carboxylic acid
PubChem CID112576582
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name3-propylbenzotriazole-4-carboxylic acid
SMILESCCCn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C10H11N3O2/c1-2-6-13-9-7(10(14)15)4-3-5-8(9)11-12-13/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyMOYACCVEBBSSFS-UHFFFAOYSA-N
XLogP1.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
CID 115931841
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
CID 115932035
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695
3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115932040
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-[3-(dimethylamino)-2,2-dimethylpropyl]benzotriazole-4-carboxylic acid
CID 115931807

Frequently Asked Questions

What is the IUPAC name of 3-propylbenzotriazole-4-carboxylic acid?
The IUPAC name of 3-propylbenzotriazole-4-carboxylic acid (CID 112576582) is 3-propylbenzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-propylbenzotriazole-4-carboxylic acid?
The canonical SMILES for 3-propylbenzotriazole-4-carboxylic acid is CCCn1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-propylbenzotriazole-4-carboxylic acid?
The InChIKey is MOYACCVEBBSSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-2-6-13-9-7(10(14)15)4-3-5-8(9)11-12-13/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of 3-propylbenzotriazole-4-carboxylic acid?
3-propylbenzotriazole-4-carboxylic acid has a molecular weight of 205.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylbenzotriazole-4-carboxylic acid is sourced from PubChem (CID 112576582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).