lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide

C22H23LiN6O7 — CID 159859815

IUPAClithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cn(-c2cccc(OC)c2)nn1.COc1cccc(-n2cc(C(=O)O)nn2)c1.[Li+].[OH-]
InChIInChI=1S/C12H13N3O3.C10H9N3O3.Li.H2O/c1-3-18-12(16)11-8-15(14-13-11)9-5-4-6-10(7-9)17-2;1-16-8-4-2-3-7(5-8)13-6-9(10(14)15)11-12-13;;/h4-8H,3H2,1-2H3;2-6H,1H3,(H,14,15);;1H2/q;;+1;/p-1
InChIKeyNQZQWYLWKLSXCV-UHFFFAOYSA-M
MW490.40 g/mol
LogP-0.75
Rot. Bonds7

About lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide

lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide (PubChem CID 159859815) has the molecular formula C22H23LiN6O7 and a molecular weight of 490.40 g/mol. Its IUPAC name is lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide
PubChem CID159859815
Molecular FormulaC22H23LiN6O7
Molecular Weight490.40 g/mol
Exact Mass490.18
IUPAC Namelithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cn(-c2cccc(OC)c2)nn1.COc1cccc(-n2cc(C(=O)O)nn2)c1.[Li+].[OH-]
InChIInChI=1S/C12H13N3O3.C10H9N3O3.Li.H2O/c1-3-18-12(16)11-8-15(14-13-11)9-5-4-6-10(7-9)17-2;1-16-8-4-2-3-7(5-8)13-6-9(10(14)15)11-12-13;;/h4-8H,3H2,1-2H3;2-6H,1H3,(H,14,15);;1H2/q;;+1;/p-1
InChIKeyNQZQWYLWKLSXCV-UHFFFAOYSA-M
XLogP-0.75
TPSA173.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone
CID 62580870
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
CID 122241254
ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367
ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate
CID 122241147
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
N-(2-fluorophenyl)-1-(3-methoxyphenyl)triazole-4-carboxamide
CID 154801343
ethyl 1-(3-methoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63950822
3-ethyl-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 82295157
1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 112708353
ethyl 1-(2-fluoro-3-methylphenyl)triazole-4-carboxylate
CID 165488851
N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide
CID 155944475

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide?
The IUPAC name of lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide (CID 159859815) is lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide?
The canonical SMILES for lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide is CCOC(=O)c1cn(-c2cccc(OC)c2)nn1.COc1cccc(-n2cc(C(=O)O)nn2)c1.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide?
The InChIKey is NQZQWYLWKLSXCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O3.C10H9N3O3.Li.H2O/c1-3-18-12(16)11-8-15(14-13-11)9-5-4-6-10(7-9)17-2;1-16-8-4-2-3-7(5-8)13-6-9(10(14)15)11-12-13;;/h4-8H,3H2,1-2H3;2-6H,1H3,(H,14,15);;1H2/q;;+1;/p-1.
What are the key properties of lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide?
lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide has a molecular weight of 490.40 g/mol, XLogP of -0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide is sourced from PubChem (CID 159859815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).