2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol

C23H24ClF3N3O2+ — CID 123471786

IUPAC2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol
SMILESC=CCCCC(O)(Cn1c[n+](C)cn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H24ClF3N3O2/c1-3-4-5-12-22(31,14-30-16-29(2)15-28-30)20-11-10-19(13-21(20)23(25,26)27)32-18-8-6-17(24)7-9-18/h3,6-11,13,15-16,31H,1,4-5,12,14H2,2H3/q+1
InChIKeyCZNAFGLOZDIBRB-UHFFFAOYSA-N
MW466.91 g/mol
LogP5.42
Rot. Bonds9

About 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol

2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol (PubChem CID 123471786) has the molecular formula C23H24ClF3N3O2+ and a molecular weight of 466.91 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol
PubChem CID123471786
Molecular FormulaC23H24ClF3N3O2+
Molecular Weight466.91 g/mol
Exact Mass466.15
IUPAC Name2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol
SMILESC=CCCCC(O)(Cn1c[n+](C)cn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H24ClF3N3O2/c1-3-4-5-12-22(31,14-30-16-29(2)15-28-30)20-11-10-19(13-21(20)23(25,26)27)32-18-8-6-17(24)7-9-18/h3,6-11,13,15-16,31H,1,4-5,12,14H2,2H3/q+1
InChIKeyCZNAFGLOZDIBRB-UHFFFAOYSA-N
XLogP5.42
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.91
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)hept-6-en-2-ol
CID 90240676
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol
CID 126640499
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 71258978
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol;2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pentan-2-ol;2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)pentan-2-ol;2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 160570306
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90239553
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169
ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate
CID 167437593
6-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-7-methyl-5,7-dihydropyrrolo[1,2-b][1,2,4]triazol-6-ol
CID 162597393
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol?
The IUPAC name of 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol (CID 123471786) is 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol?
The canonical SMILES for 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol is C=CCCCC(O)(Cn1c[n+](C)cn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol?
The InChIKey is CZNAFGLOZDIBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N3O2/c1-3-4-5-12-22(31,14-30-16-29(2)15-28-30)20-11-10-19(13-21(20)23(25,26)27)32-18-8-6-17(24)7-9-18/h3,6-11,13,15-16,31H,1,4-5,12,14H2,2H3/q+1.
What are the key properties of 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol?
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol has a molecular weight of 466.91 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(4-methyl-1,2,4-triazol-4-ium-1-yl)hept-6-en-2-ol is sourced from PubChem (CID 123471786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).