3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid

C13H16N4O3 — CID 82783737

IUPAC3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid
SMILESCN1CCOC(Cn2nnc3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C13H16N4O3/c1-16-4-5-20-10(7-16)8-17-12-6-9(13(18)19)2-3-11(12)14-15-17/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyHRRAGYKJKBKVAA-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.46
Rot. Bonds3

About 3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid

3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid (PubChem CID 82783737) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid
PubChem CID82783737
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid
SMILESCN1CCOC(Cn2nnc3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C13H16N4O3/c1-16-4-5-20-10(7-16)8-17-12-6-9(13(18)19)2-3-11(12)14-15-17/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyHRRAGYKJKBKVAA-UHFFFAOYSA-N
XLogP0.46
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid (CID 82783737) is 3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid is CN1CCOC(Cn2nnc3ccc(C(=O)O)cc32)C1.
What is the InChIKey of 3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid?
The InChIKey is HRRAGYKJKBKVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-16-4-5-20-10(7-16)8-17-12-6-9(13(18)19)2-3-11(12)14-15-17/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid?
3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82783737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).