lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole

C13H12LiN3OS — CID 10849271

IUPAClithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
SMILESCCO[C-](c1cccs1)n1nnc2ccccc21.[Li+]
InChIInChI=1S/C13H12N3OS.Li/c1-2-17-13(12-8-5-9-18-12)16-11-7-4-3-6-10(11)14-15-16;/h3-9H,2H2,1H3;/q-1;+1
InChIKeyFJKDPDIPHOKGGB-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.08
Rot. Bonds4

About lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole

lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole (PubChem CID 10849271) has the molecular formula C13H12LiN3OS and a molecular weight of 265.27 g/mol. Its IUPAC name is lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole.

Molecular Properties

Compound Namelithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
PubChem CID10849271
Molecular FormulaC13H12LiN3OS
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Namelithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
SMILESCCO[C-](c1cccs1)n1nnc2ccccc21.[Li+]
InChIInChI=1S/C13H12N3OS.Li/c1-2-17-13(12-8-5-9-18-12)16-11-7-4-3-6-10(11)14-15-16;/h3-9H,2H2,1H3;/q-1;+1
InChIKeyFJKDPDIPHOKGGB-UHFFFAOYSA-N
XLogP-0.08
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.08
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(furan-3-yl)methyl]benzotriazole
CID 10610610
lithium 1-(1-ethoxyprop-2-enyl)benzotriazole
CID 10262493
1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
CID 3742071
2-(benzotriazol-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 47007781
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
1-tridecylbenzotriazole
CID 21059042
silver 1-octylbenzotriazole
CID 19818350
acetic acid;1-octylbenzotriazole
CID 175150004
benzotriazol-1-yl(trimethyl)stannane
CID 165357783
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
1-(phenoxymethyl)benzotriazole
CID 640750

Frequently Asked Questions

What is the IUPAC name of lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole?
The IUPAC name of lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole (CID 10849271) is lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole.
What is the SMILES notation for lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole?
The canonical SMILES for lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole is CCO[C-](c1cccs1)n1nnc2ccccc21.[Li+].
What is the InChIKey of lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole?
The InChIKey is FJKDPDIPHOKGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N3OS.Li/c1-2-17-13(12-8-5-9-18-12)16-11-7-4-3-6-10(11)14-15-16;/h3-9H,2H2,1H3;/q-1;+1.
What are the key properties of lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole?
lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole has a molecular weight of 265.27 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole is sourced from PubChem (CID 10849271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).