lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide

C29H25Cl2F6LiN6O5 — CID 158687526

IUPAClithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
SMILESCc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1Cl.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1Cl.[Li+].[OH-]
InChIInChI=1S/C16H15ClF3N3O2.C13H9ClF3N3O2.Li.H2O/c1-9(2)25-13(24)4-5-23-8-21-15(22-23)11-6-10(3)14(17)12(7-11)16(18,19)20;1-7-4-8(5-9(11(7)14)13(15,16)17)12-18-6-20(19-12)3-2-10(21)22;;/h4-9H,1-3H3;2-6H,1H3,(H,21,22);;1H2/q;;+1;/p-1/b5-4-;3-2-;;
InChIKeyIFXSOQZCZTYVEW-GAXATUAFSA-M
MW729.39 g/mol
LogP4.66
Rot. Bonds7

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

lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide (PubChem CID 158687526) has the molecular formula C29H25Cl2F6LiN6O5 and a molecular weight of 729.39 g/mol. Its IUPAC name is lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide.

Molecular Properties

Compound Namelithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
PubChem CID158687526
Molecular FormulaC29H25Cl2F6LiN6O5
Molecular Weight729.39 g/mol
Exact Mass728.13
IUPAC Namelithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
SMILESCc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1Cl.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1Cl.[Li+].[OH-]
InChIInChI=1S/C16H15ClF3N3O2.C13H9ClF3N3O2.Li.H2O/c1-9(2)25-13(24)4-5-23-8-21-15(22-23)11-6-10(3)14(17)12(7-11)16(18,19)20;1-7-4-8(5-9(11(7)14)13(15,16)17)12-18-6-20(19-12)3-2-10(21)22;;/h4-9H,1-3H3;2-6H,1H3,(H,21,22);;1H2/q;;+1;/p-1/b5-4-;3-2-;;
InChIKeyIFXSOQZCZTYVEW-GAXATUAFSA-M
XLogP4.66
TPSA155.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(Z)-isopropyl 3-(3-(4-chloro-3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 86730372
(Z)-3-(3-(4-chloro-3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 86730373
propan-2-yl (E)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 89401980
propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 117731015
(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 117731018
(Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 118408624
Propan-2-yl 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 123196185
3-[3-[4-Chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123810148
propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 137470525
propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 137470526
ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 144523463
4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 155247887

Frequently Asked Questions

What is the IUPAC name of lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
The IUPAC name of lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide (CID 158687526) is lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide.
What is the SMILES notation for lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
The canonical SMILES for lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide is Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1Cl.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1Cl.[Li+].[OH-].
What is the InChIKey of lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
The InChIKey is IFXSOQZCZTYVEW-GAXATUAFSA-M. The full InChI is InChI=1S/C16H15ClF3N3O2.C13H9ClF3N3O2.Li.H2O/c1-9(2)25-13(24)4-5-23-8-21-15(22-23)11-6-10(3)14(17)12(7-11)16(18,19)20;1-7-4-8(5-9(11(7)14)13(15,16)17)12-18-6-20(19-12)3-2-10(21)22;;/h4-9H,1-3H3;2-6H,1H3,(H,21,22);;1H2/q;;+1;/p-1/b5-4-;3-2-;;.
What are the key properties of lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide has a molecular weight of 729.39 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide is sourced from PubChem (CID 158687526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).