1-cyclopentylbenzotriazole-5-carboxylic acid

C12H13N3O2 — CID 10198518

IUPAC1-cyclopentylbenzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2C1CCCC1
InChIInChI=1S/C12H13N3O2/c16-12(17)8-5-6-11-10(7-8)13-14-15(11)9-3-1-2-4-9/h5-7,9H,1-4H2,(H,16,17)
InChIKeyPFTXWYUOGYWVRS-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.24
Rot. Bonds2

About 1-cyclopentylbenzotriazole-5-carboxylic acid

1-cyclopentylbenzotriazole-5-carboxylic acid (PubChem CID 10198518) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-cyclopentylbenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclopentylbenzotriazole-5-carboxylic acid
PubChem CID10198518
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-cyclopentylbenzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2C1CCCC1
InChIInChI=1S/C12H13N3O2/c16-12(17)8-5-6-11-10(7-8)13-14-15(11)9-3-1-2-4-9/h5-7,9H,1-4H2,(H,16,17)
InChIKeyPFTXWYUOGYWVRS-UHFFFAOYSA-N
XLogP2.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylbenzotriazole-5-carboxylic acid?
The IUPAC name of 1-cyclopentylbenzotriazole-5-carboxylic acid (CID 10198518) is 1-cyclopentylbenzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclopentylbenzotriazole-5-carboxylic acid?
The canonical SMILES for 1-cyclopentylbenzotriazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nnn2C1CCCC1.
What is the InChIKey of 1-cyclopentylbenzotriazole-5-carboxylic acid?
The InChIKey is PFTXWYUOGYWVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-12(17)8-5-6-11-10(7-8)13-14-15(11)9-3-1-2-4-9/h5-7,9H,1-4H2,(H,16,17).
What are the key properties of 1-cyclopentylbenzotriazole-5-carboxylic acid?
1-cyclopentylbenzotriazole-5-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylbenzotriazole-5-carboxylic acid is sourced from PubChem (CID 10198518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).