1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid

C13H15N3O4 — CID 104762129

IUPAC1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCOC1(Cn2nnc3c(C(=O)O)cccc32)CCOC1
InChIInChI=1S/C13H15N3O4/c1-19-13(5-6-20-8-13)7-16-10-4-2-3-9(12(17)18)11(10)14-15-16/h2-4H,5-8H2,1H3,(H,17,18)
InChIKeyNEPIUILOAYZLSG-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.94
Rot. Bonds4

About 1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid

1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 104762129) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid
PubChem CID104762129
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCOC1(Cn2nnc3c(C(=O)O)cccc32)CCOC1
InChIInChI=1S/C13H15N3O4/c1-19-13(5-6-20-8-13)7-16-10-4-2-3-9(12(17)18)11(10)14-15-16/h2-4H,5-8H2,1H3,(H,17,18)
InChIKeyNEPIUILOAYZLSG-UHFFFAOYSA-N
XLogP0.94
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid (CID 104762129) is 1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid is COC1(Cn2nnc3c(C(=O)O)cccc32)CCOC1.
What is the InChIKey of 1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is NEPIUILOAYZLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-19-13(5-6-20-8-13)7-16-10-4-2-3-9(12(17)18)11(10)14-15-16/h2-4H,5-8H2,1H3,(H,17,18).
What are the key properties of 1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid?
1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 104762129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).