1-pentylbenzotriazole-5-carboxylic acid

C12H15N3O2 — CID 10014206

IUPAC1-pentylbenzotriazole-5-carboxylic acid
SMILESCCCCCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H15N3O2/c1-2-3-4-7-15-11-6-5-9(12(16)17)8-10(11)13-14-15/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyHDXXEFWQKDAIME-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.32
Rot. Bonds5

About 1-pentylbenzotriazole-5-carboxylic acid

1-pentylbenzotriazole-5-carboxylic acid (PubChem CID 10014206) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-pentylbenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-pentylbenzotriazole-5-carboxylic acid
PubChem CID10014206
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-pentylbenzotriazole-5-carboxylic acid
SMILESCCCCCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H15N3O2/c1-2-3-4-7-15-11-6-5-9(12(16)17)8-10(11)13-14-15/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyHDXXEFWQKDAIME-UHFFFAOYSA-N
XLogP2.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentylbenzotriazole-5-carboxylic acid?
The IUPAC name of 1-pentylbenzotriazole-5-carboxylic acid (CID 10014206) is 1-pentylbenzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-pentylbenzotriazole-5-carboxylic acid?
The canonical SMILES for 1-pentylbenzotriazole-5-carboxylic acid is CCCCCn1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-pentylbenzotriazole-5-carboxylic acid?
The InChIKey is HDXXEFWQKDAIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-3-4-7-15-11-6-5-9(12(16)17)8-10(11)13-14-15/h5-6,8H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 1-pentylbenzotriazole-5-carboxylic acid?
1-pentylbenzotriazole-5-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylbenzotriazole-5-carboxylic acid is sourced from PubChem (CID 10014206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).