1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid

C14H19N3O2 — CID 113331993

IUPAC1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid
SMILESCCC(CC)C(C)n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C14H19N3O2/c1-4-10(5-2)9(3)17-12-8-6-7-11(14(18)19)13(12)15-16-17/h6-10H,4-5H2,1-3H3,(H,18,19)
InChIKeyGINKVFKCAVUIMX-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.13
Rot. Bonds5

About 1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid

1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid (PubChem CID 113331993) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid
PubChem CID113331993
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid
SMILESCCC(CC)C(C)n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C14H19N3O2/c1-4-10(5-2)9(3)17-12-8-6-7-11(14(18)19)13(12)15-16-17/h6-10H,4-5H2,1-3H3,(H,18,19)
InChIKeyGINKVFKCAVUIMX-UHFFFAOYSA-N
XLogP3.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-propan-2-ylbenzotriazole-4-carboxylic acid
CID 83832712
1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid
CID 113457829
1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid
CID 115541866
1-(1-piperidin-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
CID 115541776
1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid
CID 115541794
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid
CID 115541595
1-pentan-3-ylbenzimidazole-4-carboxylic acid
CID 115542982
1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
CID 115541869
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 115541691

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid (CID 113331993) is 1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid is CCC(CC)C(C)n1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid?
The InChIKey is GINKVFKCAVUIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-10(5-2)9(3)17-12-8-6-7-11(14(18)19)13(12)15-16-17/h6-10H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid?
1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 113331993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).