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

C29H21F12LiN6O5 — CID 163857141

IUPAClithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
SMILESCC(C)OC(=O)/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.O=C(O)/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.[Li+].[OH-]
InChIInChI=1S/C16H13F6N3O2.C13H7F6N3O2.Li.H2O/c1-9(2)27-13(26)3-4-25-8-23-14(24-25)10-5-11(15(17,18)19)7-12(6-10)16(20,21)22;14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-20-6-22(21-11)2-1-10(23)24;;/h3-9H,1-2H3;1-6H,(H,23,24);;1H2/q;;+1;/p-1/b4-3+;2-1+;;
InChIKeyOZGOGLNTUYCFMM-VSRITVQWSA-M
MW768.44 g/mol
LogP4.77
Rot. Bonds7

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

lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide (PubChem CID 163857141) has the molecular formula C29H21F12LiN6O5 and a molecular weight of 768.44 g/mol. Its IUPAC name is lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide.

Molecular Properties

Compound Namelithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
PubChem CID163857141
Molecular FormulaC29H21F12LiN6O5
Molecular Weight768.44 g/mol
Exact Mass768.15
IUPAC Namelithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
SMILESCC(C)OC(=O)/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.O=C(O)/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.[Li+].[OH-]
InChIInChI=1S/C16H13F6N3O2.C13H7F6N3O2.Li.H2O/c1-9(2)27-13(26)3-4-25-8-23-14(24-25)10-5-11(15(17,18)19)7-12(6-10)16(20,21)22;14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-20-6-22(21-11)2-1-10(23)24;;/h3-9H,1-2H3;1-6H,(H,23,24);;1H2/q;;+1;/p-1/b4-3+;2-1+;;
InChIKeyOZGOGLNTUYCFMM-VSRITVQWSA-M
XLogP4.77
TPSA155.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
The IUPAC name of lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide (CID 163857141) is lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide.
What is the SMILES notation for lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
The canonical SMILES for lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide is CC(C)OC(=O)/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.O=C(O)/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.[Li+].[OH-].
What is the InChIKey of lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
The InChIKey is OZGOGLNTUYCFMM-VSRITVQWSA-M. The full InChI is InChI=1S/C16H13F6N3O2.C13H7F6N3O2.Li.H2O/c1-9(2)27-13(26)3-4-25-8-23-14(24-25)10-5-11(15(17,18)19)7-12(6-10)16(20,21)22;14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-20-6-22(21-11)2-1-10(23)24;;/h3-9H,1-2H3;1-6H,(H,23,24);;1H2/q;;+1;/p-1/b4-3+;2-1+;;.
What are the key properties of lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide has a molecular weight of 768.44 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide is sourced from PubChem (CID 163857141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).