lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate

C23H27LiN6O6 — CID 160666865

IUPAClithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
SMILESCOC(=O)c1ncn(Cc2ccc(C)cc2)n1.Cc1ccc(Cn2cnc(C(=O)O)n2)cc1.O.[Li+].[OH-]
InChIInChI=1S/C12H13N3O2.C11H11N3O2.Li.2H2O/c1-9-3-5-10(6-4-9)7-15-8-13-11(14-15)12(16)17-2;1-8-2-4-9(5-3-8)6-14-7-12-10(13-14)11(15)16;;;/h3-6,8H,7H2,1-2H3;2-5,7H,6H2,1H3,(H,15,16);;2*1H2/q;;+1;;/p-1
InChIKeyIPKCUVMYWRYCGB-UHFFFAOYSA-M
MW490.45 g/mol
LogP-1.24
Rot. Bonds6

About lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate

lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate (PubChem CID 160666865) has the molecular formula C23H27LiN6O6 and a molecular weight of 490.45 g/mol. Its IUPAC name is lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
PubChem CID160666865
Molecular FormulaC23H27LiN6O6
Molecular Weight490.45 g/mol
Exact Mass490.22
IUPAC Namelithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
SMILESCOC(=O)c1ncn(Cc2ccc(C)cc2)n1.Cc1ccc(Cn2cnc(C(=O)O)n2)cc1.O.[Li+].[OH-]
InChIInChI=1S/C12H13N3O2.C11H11N3O2.Li.2H2O/c1-9-3-5-10(6-4-9)7-15-8-13-11(14-15)12(16)17-2;1-8-2-4-9(5-3-8)6-14-7-12-10(13-14)11(15)16;;;/h3-6,8H,7H2,1-2H3;2-5,7H,6H2,1H3,(H,15,16);;2*1H2/q;;+1;;/p-1
InChIKeyIPKCUVMYWRYCGB-UHFFFAOYSA-M
XLogP-1.24
TPSA186.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
CID 83824543
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 84584151
methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 109412221
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid
CID 164835673
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
CID 112549863
methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate
CID 59607075
methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925160
methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925124
5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630404

Frequently Asked Questions

What is the IUPAC name of lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate (CID 160666865) is lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate is COC(=O)c1ncn(Cc2ccc(C)cc2)n1.Cc1ccc(Cn2cnc(C(=O)O)n2)cc1.O.[Li+].[OH-].
What is the InChIKey of lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate?
The InChIKey is IPKCUVMYWRYCGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O2.C11H11N3O2.Li.2H2O/c1-9-3-5-10(6-4-9)7-15-8-13-11(14-15)12(16)17-2;1-8-2-4-9(5-3-8)6-14-7-12-10(13-14)11(15)16;;;/h3-6,8H,7H2,1-2H3;2-5,7H,6H2,1H3,(H,15,16);;2*1H2/q;;+1;;/p-1.
What are the key properties of lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate?
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate has a molecular weight of 490.45 g/mol, XLogP of -1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 160666865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).