1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium

C11H11F3N3O+ — CID 90111333

IUPAC1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium
SMILESCO[n+]1cc(C)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N3O/c1-8-7-16(18-2)17(15-8)10-5-3-9(4-6-10)11(12,13)14/h3-7H,1-2H3/q+1
InChIKeyOJWCOLFWSATAJW-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.55
Rot. Bonds2

About 1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium

1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium (PubChem CID 90111333) has the molecular formula C11H11F3N3O+ and a molecular weight of 258.22 g/mol. Its IUPAC name is 1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium.

Molecular Properties

Compound Name1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium
PubChem CID90111333
Molecular FormulaC11H11F3N3O+
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium
SMILESCO[n+]1cc(C)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N3O/c1-8-7-16(18-2)17(15-8)10-5-3-9(4-6-10)11(12,13)14/h3-7H,1-2H3/q+1
InChIKeyOJWCOLFWSATAJW-UHFFFAOYSA-N
XLogP1.55
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-phenyl-1,2,3-triazole
CID 13610390
2-Ethyl-4-phenyltriazole
CID 71449346
2-p-Tolyl-2h-[1,2,3]triazole-4-carbonitrile
CID 13675517
2-[4-(Trifluoromethyl)phenyl]triazole
CID 135085720
4-(2,4-Difluorophenyl)-2-phenyltriazole
CID 10879727
4-Methyl-1-oxo-2-phenyl-2H-1lambda~5~,2,3-triazole
CID 336504
2-(4-Methylphenyl)triazole
CID 18341000
2-(2-Iodo-4-methylphenyl)triazole
CID 60149880
4-(2,4-Difluorophenyl)-2-methyltriazole
CID 12063570
[2-Fluoro-4-(triazol-2-yl)phenyl]methanamine
CID 21069836
5-(4-Fluorophenyl)-1-hydroxytriazole
CID 22065223
2-[2-Methyl-4-(trifluoromethyl)phenyl]triazole
CID 57691966

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium?
The IUPAC name of 1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium (CID 90111333) is 1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium.
What is the SMILES notation for 1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium?
The canonical SMILES for 1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium is CO[n+]1cc(C)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium?
The InChIKey is OJWCOLFWSATAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N3O/c1-8-7-16(18-2)17(15-8)10-5-3-9(4-6-10)11(12,13)14/h3-7H,1-2H3/q+1.
What are the key properties of 1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium?
1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium has a molecular weight of 258.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium is sourced from PubChem (CID 90111333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).