3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid

C14H12N4O2 — CID 114700672

IUPAC3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid
SMILESCc1cnccc1Cn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C14H12N4O2/c1-9-7-15-6-5-10(9)8-18-13-11(14(19)20)3-2-4-12(13)16-17-18/h2-7H,8H2,1H3,(H,19,20)
InChIKeyHAUPSZKDQFBREO-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.88
Rot. Bonds3

About 3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid

3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 114700672) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid
PubChem CID114700672
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid
SMILESCc1cnccc1Cn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C14H12N4O2/c1-9-7-15-6-5-10(9)8-18-13-11(14(19)20)3-2-4-12(13)16-17-18/h2-7H,8H2,1H3,(H,19,20)
InChIKeyHAUPSZKDQFBREO-UHFFFAOYSA-N
XLogP1.88
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
CID 115932035
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115932040
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106373277
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
2-[2-(3-methyl-4-pyridinyl)acetyl]benzoic acid
CID 148915032
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353
3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
CID 112576687
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-[3-(dimethylamino)-2,2-dimethylpropyl]benzotriazole-4-carboxylic acid
CID 115931807

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid (CID 114700672) is 3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid is Cc1cnccc1Cn1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is HAUPSZKDQFBREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-7-15-6-5-10(9)8-18-13-11(14(19)20)3-2-4-12(13)16-17-18/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid?
3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 114700672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).