1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid

C16H19N3O2 — CID 115541595

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid
SMILESCC(C1CC2CCC1C2)n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C16H19N3O2/c1-9(13-8-10-5-6-11(13)7-10)19-14-4-2-3-12(16(20)21)15(14)17-18-19/h2-4,9-11,13H,5-8H2,1H3,(H,20,21)
InChIKeyUVYZGSNBCYWFHI-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.13
Rot. Bonds3

About 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid (PubChem CID 115541595) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid
PubChem CID115541595
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid
SMILESCC(C1CC2CCC1C2)n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C16H19N3O2/c1-9(13-8-10-5-6-11(13)7-10)19-14-4-2-3-12(16(20)21)15(14)17-18-19/h2-4,9-11,13H,5-8H2,1H3,(H,20,21)
InChIKeyUVYZGSNBCYWFHI-UHFFFAOYSA-N
XLogP3.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid
CID 115541866
1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid
CID 113331993
1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid
CID 115541950
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-fluorobenzoic acid
CID 63538624
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 50930546
1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid
CID 115541794
1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331949
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 98790490
1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid
CID 115541979
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 18271808

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid (CID 115541595) is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid is CC(C1CC2CCC1C2)n1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid?
The InChIKey is UVYZGSNBCYWFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-9(13-8-10-5-6-11(13)7-10)19-14-4-2-3-12(16(20)21)15(14)17-18-19/h2-4,9-11,13H,5-8H2,1H3,(H,20,21).
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid?
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).