3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid

C14H18N4O2 — CID 114504445

IUPAC3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid
SMILESCC1CN(C)CCC1n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C14H18N4O2/c1-9-8-17(2)7-6-12(9)18-13-10(14(19)20)4-3-5-11(13)15-16-18/h3-5,9,12H,6-8H2,1-2H3,(H,19,20)
InChIKeyMNDFNRAIMNRDRP-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.64
Rot. Bonds2

About 3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid

3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid (PubChem CID 114504445) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid
PubChem CID114504445
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid
SMILESCC1CN(C)CCC1n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C14H18N4O2/c1-9-8-17(2)7-6-12(9)18-13-10(14(19)20)4-3-5-11(13)15-16-18/h3-5,9,12H,6-8H2,1-2H3,(H,19,20)
InChIKeyMNDFNRAIMNRDRP-UHFFFAOYSA-N
XLogP1.64
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cycloheptylbenzotriazole-4-carboxylic acid
CID 112576616
3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
CID 112576687
3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
CID 115932069
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
1-(3-cyclopropylbenzotriazol-4-yl)ethanone
CID 83880882
2-methyl-3-(2-methylcyclopropyl)benzimidazole-4-carboxylic acid
CID 112577261
1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid
CID 115541950
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331949
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid (CID 114504445) is 3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid is CC1CN(C)CCC1n1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid?
The InChIKey is MNDFNRAIMNRDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-8-17(2)7-6-12(9)18-13-10(14(19)20)4-3-5-11(13)15-16-18/h3-5,9,12H,6-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid?
3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 114504445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).