lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate

C37H39LiN10O6 — CID 161107818

IUPAClithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(=O)O)c3cncnc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncnc3)n2)c1.O.[Li+].[OH-]
InChIInChI=1S/C20H21N5O2.C17H15N5O2.Li.2H2O/c1-13(2)27-20(26)18(17-8-21-11-22-9-17)10-25-12-23-19(24-25)16-6-14(3)5-15(4)7-16;1-11-3-12(2)5-13(4-11)16-20-10-22(21-16)8-15(17(23)24)14-6-18-9-19-7-14;;;/h5-13H,1-4H3;3-10H,1-2H3,(H,23,24);;2*1H2/q;;+1;;/p-1/b18-10+;15-8+;;;
InChIKeyBHHYRBBCPDJPLI-JJRUXFIESA-M
MW726.72 g/mol
LogP1.74
Rot. Bonds9

About lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate

lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate (PubChem CID 161107818) has the molecular formula C37H39LiN10O6 and a molecular weight of 726.72 g/mol. Its IUPAC name is lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate
PubChem CID161107818
Molecular FormulaC37H39LiN10O6
Molecular Weight726.72 g/mol
Exact Mass726.32
IUPAC Namelithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(=O)O)c3cncnc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncnc3)n2)c1.O.[Li+].[OH-]
InChIInChI=1S/C20H21N5O2.C17H15N5O2.Li.2H2O/c1-13(2)27-20(26)18(17-8-21-11-22-9-17)10-25-12-23-19(24-25)16-6-14(3)5-15(4)7-16;1-11-3-12(2)5-13(4-11)16-20-10-22(21-16)8-15(17(23)24)14-6-18-9-19-7-14;;;/h5-13H,1-4H3;3-10H,1-2H3,(H,23,24);;2*1H2/q;;+1;;/p-1/b18-10+;15-8+;;;
InChIKeyBHHYRBBCPDJPLI-JJRUXFIESA-M
XLogP1.74
TPSA238.08 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.72
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate with MolForge

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Related Compounds

propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate
CID 86581091
isopropyl-(E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(pyrimidin-5-yl)acrylate
CID 86581235
propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 117792149
propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate
CID 117792209
propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 121367852
propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 121367854
propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 121367880
propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 121367881
propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 121369267
Propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate
CID 123227707
Propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 123751849
Propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 146961225

Frequently Asked Questions

What is the IUPAC name of lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate?
The IUPAC name of lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate (CID 161107818) is lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate.
What is the SMILES notation for lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate?
The canonical SMILES for lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate is Cc1cc(C)cc(-c2ncn(/C=C(/C(=O)O)c3cncnc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncnc3)n2)c1.O.[Li+].[OH-].
What is the InChIKey of lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate?
The InChIKey is BHHYRBBCPDJPLI-JJRUXFIESA-M. The full InChI is InChI=1S/C20H21N5O2.C17H15N5O2.Li.2H2O/c1-13(2)27-20(26)18(17-8-21-11-22-9-17)10-25-12-23-19(24-25)16-6-14(3)5-15(4)7-16;1-11-3-12(2)5-13(4-11)16-20-10-22(21-16)8-15(17(23)24)14-6-18-9-19-7-14;;;/h5-13H,1-4H3;3-10H,1-2H3,(H,23,24);;2*1H2/q;;+1;;/p-1/b18-10+;15-8+;;;.
What are the key properties of lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate?
lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate has a molecular weight of 726.72 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate is sourced from PubChem (CID 161107818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).