4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid

C14H12N4O2 — CID 81053311

IUPAC4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(-n2nnc3ccccc32)c(C(=O)O)c(C)n1
InChIInChI=1S/C14H12N4O2/c1-8-7-12(13(14(19)20)9(2)15-8)18-11-6-4-3-5-10(11)16-17-18/h3-7H,1-2H3,(H,19,20)
InChIKeyRHIZBDWHJZYMFZ-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.13
Rot. Bonds2

About 4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid

4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid (PubChem CID 81053311) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
PubChem CID81053311
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(-n2nnc3ccccc32)c(C(=O)O)c(C)n1
InChIInChI=1S/C14H12N4O2/c1-8-7-12(13(14(19)20)9(2)15-8)18-11-6-4-3-5-10(11)16-17-18/h3-7H,1-2H3,(H,19,20)
InChIKeyRHIZBDWHJZYMFZ-UHFFFAOYSA-N
XLogP2.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid (CID 81053311) is 4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid is Cc1cc(-n2nnc3ccccc32)c(C(=O)O)c(C)n1.
What is the InChIKey of 4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is RHIZBDWHJZYMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-8-7-12(13(14(19)20)9(2)15-8)18-11-6-4-3-5-10(11)16-17-18/h3-7H,1-2H3,(H,19,20).
What are the key properties of 4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid?
4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 81053311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).