1-propylbenzotriazole-5-carboxylic acid

C10H11N3O2 — CID 10058774

IUPAC1-propylbenzotriazole-5-carboxylic acid
SMILESCCCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C10H11N3O2/c1-2-5-13-9-4-3-7(10(14)15)6-8(9)11-12-13/h3-4,6H,2,5H2,1H3,(H,14,15)
InChIKeyJCDAFVMXCOGHRL-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.54
Rot. Bonds3

About 1-propylbenzotriazole-5-carboxylic acid

1-propylbenzotriazole-5-carboxylic acid (PubChem CID 10058774) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 1-propylbenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-propylbenzotriazole-5-carboxylic acid
PubChem CID10058774
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name1-propylbenzotriazole-5-carboxylic acid
SMILESCCCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C10H11N3O2/c1-2-5-13-9-4-3-7(10(14)15)6-8(9)11-12-13/h3-4,6H,2,5H2,1H3,(H,14,15)
InChIKeyJCDAFVMXCOGHRL-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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Frequently Asked Questions

What is the IUPAC name of 1-propylbenzotriazole-5-carboxylic acid?
The IUPAC name of 1-propylbenzotriazole-5-carboxylic acid (CID 10058774) is 1-propylbenzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-propylbenzotriazole-5-carboxylic acid?
The canonical SMILES for 1-propylbenzotriazole-5-carboxylic acid is CCCn1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-propylbenzotriazole-5-carboxylic acid?
The InChIKey is JCDAFVMXCOGHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-2-5-13-9-4-3-7(10(14)15)6-8(9)11-12-13/h3-4,6H,2,5H2,1H3,(H,14,15).
What are the key properties of 1-propylbenzotriazole-5-carboxylic acid?
1-propylbenzotriazole-5-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 1-propylbenzotriazole-5-carboxylic acid is sourced from PubChem (CID 10058774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).