3-cycloheptylbenzotriazole-4-carboxylic acid

C14H17N3O2 — CID 112576616

IUPAC3-cycloheptylbenzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nnn(C3CCCCCC3)c12
InChIInChI=1S/C14H17N3O2/c18-14(19)11-8-5-9-12-13(11)17(16-15-12)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H,18,19)
InChIKeyHCPUNCZTTYRQHR-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.02
Rot. Bonds2

About 3-cycloheptylbenzotriazole-4-carboxylic acid

3-cycloheptylbenzotriazole-4-carboxylic acid (PubChem CID 112576616) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-cycloheptylbenzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-cycloheptylbenzotriazole-4-carboxylic acid
PubChem CID112576616
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-cycloheptylbenzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nnn(C3CCCCCC3)c12
InChIInChI=1S/C14H17N3O2/c18-14(19)11-8-5-9-12-13(11)17(16-15-12)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H,18,19)
InChIKeyHCPUNCZTTYRQHR-UHFFFAOYSA-N
XLogP3.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyclopropylbenzotriazol-4-yl)ethanone
CID 83880882
3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
CID 115932069
3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
CID 112576687
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid
CID 114504445
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921
3-cyclohexyl-2-propylbenzimidazole-4-carboxylic acid
CID 115932845
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid
CID 115541950
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-(4-bromophenyl)benzotriazole-4-carboxylic acid
CID 112576593
3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid
CID 170667574

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptylbenzotriazole-4-carboxylic acid?
The IUPAC name of 3-cycloheptylbenzotriazole-4-carboxylic acid (CID 112576616) is 3-cycloheptylbenzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-cycloheptylbenzotriazole-4-carboxylic acid?
The canonical SMILES for 3-cycloheptylbenzotriazole-4-carboxylic acid is O=C(O)c1cccc2nnn(C3CCCCCC3)c12.
What is the InChIKey of 3-cycloheptylbenzotriazole-4-carboxylic acid?
The InChIKey is HCPUNCZTTYRQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-14(19)11-8-5-9-12-13(11)17(16-15-12)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H,18,19).
What are the key properties of 3-cycloheptylbenzotriazole-4-carboxylic acid?
3-cycloheptylbenzotriazole-4-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptylbenzotriazole-4-carboxylic acid is sourced from PubChem (CID 112576616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).