1-cyclohexylbenzotriazole-5-carboxylic acid

C13H15N3O2 — CID 653819

IUPAC1-cyclohexylbenzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2C1CCCCC1
InChIInChI=1S/C13H15N3O2/c17-13(18)9-6-7-12-11(8-9)14-15-16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18)
InChIKeyGLIAIPXYMCWRTG-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.63
Rot. Bonds2

About 1-cyclohexylbenzotriazole-5-carboxylic acid

1-cyclohexylbenzotriazole-5-carboxylic acid (PubChem CID 653819) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-cyclohexylbenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexylbenzotriazole-5-carboxylic acid
PubChem CID653819
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-cyclohexylbenzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2C1CCCCC1
InChIInChI=1S/C13H15N3O2/c17-13(18)9-6-7-12-11(8-9)14-15-16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18)
InChIKeyGLIAIPXYMCWRTG-UHFFFAOYSA-N
XLogP2.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylbenzotriazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexylbenzotriazole-5-carboxylic acid (CID 653819) is 1-cyclohexylbenzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexylbenzotriazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexylbenzotriazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nnn2C1CCCCC1.
What is the InChIKey of 1-cyclohexylbenzotriazole-5-carboxylic acid?
The InChIKey is GLIAIPXYMCWRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-13(18)9-6-7-12-11(8-9)14-15-16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18).
What are the key properties of 1-cyclohexylbenzotriazole-5-carboxylic acid?
1-cyclohexylbenzotriazole-5-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylbenzotriazole-5-carboxylic acid is sourced from PubChem (CID 653819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).