lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole

C13H12LiN3O2 — CID 10610610

IUPAClithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole
SMILESCCO[C-](c1ccoc1)n1nnc2ccccc21.[Li+]
InChIInChI=1S/C13H12N3O2.Li/c1-2-18-13(10-7-8-17-9-10)16-12-6-4-3-5-11(12)14-15-16;/h3-9H,2H2,1H3;/q-1;+1
InChIKeySUSRUDIGURQMFJ-UHFFFAOYSA-N
MW249.20 g/mol
LogP-0.55
Rot. Bonds4

About lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole

lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole (PubChem CID 10610610) has the molecular formula C13H12LiN3O2 and a molecular weight of 249.20 g/mol. Its IUPAC name is lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole.

Molecular Properties

Compound Namelithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole
PubChem CID10610610
Molecular FormulaC13H12LiN3O2
Molecular Weight249.20 g/mol
Exact Mass249.11
IUPAC Namelithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole
SMILESCCO[C-](c1ccoc1)n1nnc2ccccc21.[Li+]
InChIInChI=1S/C13H12N3O2.Li/c1-2-18-13(10-7-8-17-9-10)16-12-6-4-3-5-11(12)14-15-16;/h3-9H,2H2,1H3;/q-1;+1
InChIKeySUSRUDIGURQMFJ-UHFFFAOYSA-N
XLogP-0.55
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
CID 10849271
lithium 1-(1-ethoxyprop-2-enyl)benzotriazole
CID 10262493
benzotriazol-1-yl-butyl-dimethylsilane
CID 69051980
copper;tetrakis(1-methylbenzotriazole);hydrate
CID 5259674
benzotriazol-1-yl(trimethyl)stannane
CID 165357783
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
lithium 1-[(Z)-1-ethoxyprop-1-enyl]benzotriazole
CID 23691160
methane;1-methoxybenzotriazole
CID 161160564
benzotriazole-1-carbonitrile
CID 854385
N-ethylbenzotriazol-1-amine
CID 89402621
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693
CID 68739763
CID 68739763

Frequently Asked Questions

What is the IUPAC name of lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole?
The IUPAC name of lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole (CID 10610610) is lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole.
What is the SMILES notation for lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole?
The canonical SMILES for lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole is CCO[C-](c1ccoc1)n1nnc2ccccc21.[Li+].
What is the InChIKey of lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole?
The InChIKey is SUSRUDIGURQMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N3O2.Li/c1-2-18-13(10-7-8-17-9-10)16-12-6-4-3-5-11(12)14-15-16;/h3-9H,2H2,1H3;/q-1;+1.
What are the key properties of lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole?
lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole has a molecular weight of 249.20 g/mol, XLogP of -0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[ethoxy(furan-3-yl)methyl]benzotriazole is sourced from PubChem (CID 10610610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).