dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride

C77H92ClLi2N17O18 — CID 159435114

IUPACdilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride
SMILESCOc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC3CNC3)n2)c1.Cl.OC1CNC1.[Li+].[Li+].[OH-].[OH-]
InChIInChI=1S/C16H18N4O3.2C16H19N3O3.2C13H13N3O3.C3H7NO.ClH.2Li.2H2O/c1-11-5-12(7-13(6-11)22-2)16-18-10-20(19-16)4-3-15(21)23-14-8-17-9-14;2*1-11(2)22-15(20)5-6-19-10-17-16(18-19)13-7-12(3)8-14(9-13)21-4;2*1-9-5-10(7-11(6-9)19-2)13-14-8-16(15-13)4-3-12(17)18;5-3-1-4-2-3;;;;;/h3-7,10,14,17H,8-9H2,1-2H3;2*5-11H,1-4H3;2*3-8H,1-2H3,(H,17,18);3-5H,1-2H2;1H;;;2*1H2/q;;;;;;;2*+1;;/p-2/b4-3-;2*6-5-;2*4-3-;;;;;;
InChIKeyWNFVCLBODZSNCV-FRTIGKROSA-L
MW1593.02 g/mol
LogP3.28
Rot. Bonds23

About dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride

dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride (PubChem CID 159435114) has the molecular formula C77H92ClLi2N17O18 and a molecular weight of 1593.02 g/mol. Its IUPAC name is dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride.

Molecular Properties

Compound Namedilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride
PubChem CID159435114
Molecular FormulaC77H92ClLi2N17O18
Molecular Weight1593.02 g/mol
Exact Mass1591.68
IUPAC Namedilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride
SMILESCOc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC3CNC3)n2)c1.Cl.OC1CNC1.[Li+].[Li+].[OH-].[OH-]
InChIInChI=1S/C16H18N4O3.2C16H19N3O3.2C13H13N3O3.C3H7NO.ClH.2Li.2H2O/c1-11-5-12(7-13(6-11)22-2)16-18-10-20(19-16)4-3-15(21)23-14-8-17-9-14;2*1-11(2)22-15(20)5-6-19-10-17-16(18-19)13-7-12(3)8-14(9-13)21-4;2*1-9-5-10(7-11(6-9)19-2)13-14-8-16(15-13)4-3-12(17)18;5-3-1-4-2-3;;;;;/h3-7,10,14,17H,8-9H2,1-2H3;2*5-11H,1-4H3;2*3-8H,1-2H3,(H,17,18);3-5H,1-2H2;1H;;;2*1H2/q;;;;;;;2*+1;;/p-2/b4-3-;2*6-5-;2*4-3-;;;;;;
InChIKeyWNFVCLBODZSNCV-FRTIGKROSA-L
XLogP3.28
TPSA457.49 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001593.02
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride with MolForge

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Related Compounds

propan-2-yl (Z)-3-[3-[3-(cyclobutylamino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(propan-2-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 159212502
hydrazine;methane;2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;hydrate
CID 157152999
lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride
CID 157618680
propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 160905617
azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride
CID 160975286

Frequently Asked Questions

What is the IUPAC name of dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride?
The IUPAC name of dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride (CID 159435114) is dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride.
What is the SMILES notation for dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride?
The canonical SMILES for dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride is COc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC3CNC3)n2)c1.Cl.OC1CNC1.[Li+].[Li+].[OH-].[OH-].
What is the InChIKey of dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride?
The InChIKey is WNFVCLBODZSNCV-FRTIGKROSA-L. The full InChI is InChI=1S/C16H18N4O3.2C16H19N3O3.2C13H13N3O3.C3H7NO.ClH.2Li.2H2O/c1-11-5-12(7-13(6-11)22-2)16-18-10-20(19-16)4-3-15(21)23-14-8-17-9-14;2*1-11(2)22-15(20)5-6-19-10-17-16(18-19)13-7-12(3)8-14(9-13)21-4;2*1-9-5-10(7-11(6-9)19-2)13-14-8-16(15-13)4-3-12(17)18;5-3-1-4-2-3;;;;;/h3-7,10,14,17H,8-9H2,1-2H3;2*5-11H,1-4H3;2*3-8H,1-2H3,(H,17,18);3-5H,1-2H2;1H;;;2*1H2/q;;;;;;;2*+1;;/p-2/b4-3-;2*6-5-;2*4-3-;;;;;;.
What are the key properties of dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride?
dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride has a molecular weight of 1593.02 g/mol, XLogP of 3.28, 23 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis((Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid);bis(propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate);dihydroxide;hydrochloride is sourced from PubChem (CID 159435114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).