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

C27H21Cl2F6LiN6O7 — CID 158447476

IUPAClithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.O=C(O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.[Li+].[OH-]
InChIInChI=1S/C15H13ClF3N3O3.C12H7ClF3N3O3.Li.H2O/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(16)7-12(6-10)25-15(17,18)19;13-8-3-7(4-9(5-8)22-12(14,15)16)11-17-6-19(18-11)2-1-10(20)21;;/h3-9H,1-2H3;1-6H,(H,20,21);;1H2/q;;+1;/p-1/b4-3-;2-1-;;
InChIKeyHDOJHWWYMUNJNP-MZCFBZQJSA-M
MW733.34 g/mol
LogP3.80
Rot. Bonds9

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

lithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide (PubChem CID 158447476) has the molecular formula C27H21Cl2F6LiN6O7 and a molecular weight of 733.34 g/mol. Its IUPAC name is lithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide.

Molecular Properties

Compound Namelithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
PubChem CID158447476
Molecular FormulaC27H21Cl2F6LiN6O7
Molecular Weight733.34 g/mol
Exact Mass732.09
IUPAC Namelithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.O=C(O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.[Li+].[OH-]
InChIInChI=1S/C15H13ClF3N3O3.C12H7ClF3N3O3.Li.H2O/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(16)7-12(6-10)25-15(17,18)19;13-8-3-7(4-9(5-8)22-12(14,15)16)11-17-6-19(18-11)2-1-10(20)21;;/h3-9H,1-2H3;1-6H,(H,20,21);;1H2/q;;+1;/p-1/b4-3-;2-1-;;
InChIKeyHDOJHWWYMUNJNP-MZCFBZQJSA-M
XLogP3.80
TPSA173.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503850
propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385916
propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386230
propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503670
(Z)-isopropyl 3-(3-(3-chloro-5-(trifluoromethoxy)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 58503679
methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503806
ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503896
propan-2-yl (E)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386085
propan-2-yl (Z)-3-[5-[3-chloro-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
CID 58503880
Propan-2-yl 3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996100
(Z)-3-(3-(3-chloro-5-(trifluoromethoxy)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 70556464
3-[3-[3-Chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70556471

Frequently Asked Questions

What is the IUPAC name of lithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
The IUPAC name of lithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide (CID 158447476) is lithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide.
What is the SMILES notation for lithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
The canonical SMILES for lithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.O=C(O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.[Li+].[OH-].
What is the InChIKey of lithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
The InChIKey is HDOJHWWYMUNJNP-MZCFBZQJSA-M. The full InChI is InChI=1S/C15H13ClF3N3O3.C12H7ClF3N3O3.Li.H2O/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(16)7-12(6-10)25-15(17,18)19;13-8-3-7(4-9(5-8)22-12(14,15)16)11-17-6-19(18-11)2-1-10(20)21;;/h3-9H,1-2H3;1-6H,(H,20,21);;1H2/q;;+1;/p-1/b4-3-;2-1-;;.
What are the key properties of lithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide?
lithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide has a molecular weight of 733.34 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide is sourced from PubChem (CID 158447476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).