lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride

C39H38Cl7LiN14O8 — CID 158794393

IUPAClithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1.Cl.O=C(/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1)OC1CNC1.O=C(O)/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1.OC1CNC1.[Li+].[OH-]
InChIInChI=1S/C13H11Cl2N5O2.C13H12Cl2N4O2.C10H6Cl2N4O2.C3H7NO.ClH.Li.H2O/c14-10-3-8(4-11(15)18-10)13-17-7-20(19-13)2-1-12(21)22-9-5-16-6-9;1-8(2)21-12(20)3-4-19-7-16-13(18-19)9-5-10(14)17-11(15)6-9;11-7-3-6(4-8(12)14-7)10-13-5-16(15-10)2-1-9(17)18;5-3-1-4-2-3;;;/h1-4,7,9,16H,5-6H2;3-8H,1-2H3;1-5H,(H,17,18);3-5H,1-2H2;1H;;1H2/q;;;;;+1;/p-1/b2-1-;4-3-;2-1-;;;;
InChIKeyPJQOHTINSXCZBM-JPUOPJFGSA-M
MW1085.93 g/mol
LogP3.10
Rot. Bonds11

About lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride

lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride (PubChem CID 158794393) has the molecular formula C39H38Cl7LiN14O8 and a molecular weight of 1085.93 g/mol. Its IUPAC name is lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride
PubChem CID158794393
Molecular FormulaC39H38Cl7LiN14O8
Molecular Weight1085.93 g/mol
Exact Mass1082.10
IUPAC Namelithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1.Cl.O=C(/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1)OC1CNC1.O=C(O)/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1.OC1CNC1.[Li+].[OH-]
InChIInChI=1S/C13H11Cl2N5O2.C13H12Cl2N4O2.C10H6Cl2N4O2.C3H7NO.ClH.Li.H2O/c14-10-3-8(4-11(15)18-10)13-17-7-20(19-13)2-1-12(21)22-9-5-16-6-9;1-8(2)21-12(20)3-4-19-7-16-13(18-19)9-5-10(14)17-11(15)6-9;11-7-3-6(4-8(12)14-7)10-13-5-16(15-10)2-1-9(17)18;5-3-1-4-2-3;;;/h1-4,7,9,16H,5-6H2;3-8H,1-2H3;1-5H,(H,17,18);3-5H,1-2H2;1H;;1H2/q;;;;;+1;/p-1/b2-1-;4-3-;2-1-;;;;
InChIKeyPJQOHTINSXCZBM-JPUOPJFGSA-M
XLogP3.10
TPSA294.99 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.93
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride?
The IUPAC name of lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride (CID 158794393) is lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride.
What is the SMILES notation for lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride?
The canonical SMILES for lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1.Cl.O=C(/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1)OC1CNC1.O=C(O)/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1.OC1CNC1.[Li+].[OH-].
What is the InChIKey of lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride?
The InChIKey is PJQOHTINSXCZBM-JPUOPJFGSA-M. The full InChI is InChI=1S/C13H11Cl2N5O2.C13H12Cl2N4O2.C10H6Cl2N4O2.C3H7NO.ClH.Li.H2O/c14-10-3-8(4-11(15)18-10)13-17-7-20(19-13)2-1-12(21)22-9-5-16-6-9;1-8(2)21-12(20)3-4-19-7-16-13(18-19)9-5-10(14)17-11(15)6-9;11-7-3-6(4-8(12)14-7)10-13-5-16(15-10)2-1-9(17)18;5-3-1-4-2-3;;;/h1-4,7,9,16H,5-6H2;3-8H,1-2H3;1-5H,(H,17,18);3-5H,1-2H2;1H;;1H2/q;;;;;+1;/p-1/b2-1-;4-3-;2-1-;;;;.
What are the key properties of lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride?
lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride has a molecular weight of 1085.93 g/mol, XLogP of 3.10, 11 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride is sourced from PubChem (CID 158794393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).