lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide

C29H29F6LiN6O5 — CID 159626839

IUPAClithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide
SMILESCc1cc(C)cc(-c2ncn(/C=C/C(=O)OC(C)C)n2)c1.FC(F)F.O=C(O)/C=C/n1cnc(-c2cccc(C(F)(F)F)c2)n1.[Li+].[OH-]
InChIInChI=1S/C16H19N3O2.C12H8F3N3O2.CHF3.Li.H2O/c1-11(2)21-15(20)5-6-19-10-17-16(18-19)14-8-12(3)7-13(4)9-14;13-12(14,15)9-3-1-2-8(6-9)11-16-7-18(17-11)5-4-10(19)20;2-1(3)4;;/h5-11H,1-4H3;1-7H,(H,19,20);1H;;1H2/q;;;+1;/p-1/b6-5+;5-4+;;;
InChIKeyMOPJDPUDZJUNOH-WUFPAYGVSA-M
MW662.52 g/mol
LogP3.51
Rot. Bonds7

About lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide

lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide (PubChem CID 159626839) has the molecular formula C29H29F6LiN6O5 and a molecular weight of 662.52 g/mol. Its IUPAC name is lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide.

Molecular Properties

Compound Namelithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide
PubChem CID159626839
Molecular FormulaC29H29F6LiN6O5
Molecular Weight662.52 g/mol
Exact Mass662.23
IUPAC Namelithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide
SMILESCc1cc(C)cc(-c2ncn(/C=C/C(=O)OC(C)C)n2)c1.FC(F)F.O=C(O)/C=C/n1cnc(-c2cccc(C(F)(F)F)c2)n1.[Li+].[OH-]
InChIInChI=1S/C16H19N3O2.C12H8F3N3O2.CHF3.Li.H2O/c1-11(2)21-15(20)5-6-19-10-17-16(18-19)14-8-12(3)7-13(4)9-14;13-12(14,15)9-3-1-2-8(6-9)11-16-7-18(17-11)5-4-10(19)20;2-1(3)4;;/h5-11H,1-4H3;1-7H,(H,19,20);1H;;1H2/q;;;+1;/p-1/b6-5+;5-4+;;;
InChIKeyMOPJDPUDZJUNOH-WUFPAYGVSA-M
XLogP3.51
TPSA155.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide with MolForge

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Related Compounds

ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
Propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294336
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385867
propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503723
(Z)-isopropyl 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386343
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 86703006
propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385866
propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386291
propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503706
ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503720
propan-2-yl (Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503904
propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996105

Frequently Asked Questions

What is the IUPAC name of lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide?
The IUPAC name of lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide (CID 159626839) is lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide.
What is the SMILES notation for lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide?
The canonical SMILES for lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide is Cc1cc(C)cc(-c2ncn(/C=C/C(=O)OC(C)C)n2)c1.FC(F)F.O=C(O)/C=C/n1cnc(-c2cccc(C(F)(F)F)c2)n1.[Li+].[OH-].
What is the InChIKey of lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide?
The InChIKey is MOPJDPUDZJUNOH-WUFPAYGVSA-M. The full InChI is InChI=1S/C16H19N3O2.C12H8F3N3O2.CHF3.Li.H2O/c1-11(2)21-15(20)5-6-19-10-17-16(18-19)14-8-12(3)7-13(4)9-14;13-12(14,15)9-3-1-2-8(6-9)11-16-7-18(17-11)5-4-10(19)20;2-1(3)4;;/h5-11H,1-4H3;1-7H,(H,19,20);1H;;1H2/q;;;+1;/p-1/b6-5+;5-4+;;;.
What are the key properties of lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide?
lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide has a molecular weight of 662.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide is sourced from PubChem (CID 159626839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).