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

C10H9F3N3+ — CID 134453793

IUPAC4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium
SMILESC[n+]1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C10H9F3N3/c1-15-6-14-16(7-15)9-4-2-8(3-5-9)10(11,12)13/h2-7H,1H3/q+1
InChIKeyPJUWQYJQWAHVFF-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.72
Rot. Bonds1

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

4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium (PubChem CID 134453793) has the molecular formula C10H9F3N3+ and a molecular weight of 228.20 g/mol. Its IUPAC name is 4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium
PubChem CID134453793
Molecular FormulaC10H9F3N3+
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium
SMILESC[n+]1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C10H9F3N3/c1-15-6-14-16(7-15)9-4-2-8(3-5-9)10(11,12)13/h2-7H,1H3/q+1
InChIKeyPJUWQYJQWAHVFF-UHFFFAOYSA-N
XLogP1.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide
CID 86762317
4-methyl-3-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 174393856
3-ethyl-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 122451400
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
3-(difluoromethyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 134203398
ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 145417662
1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide
CID 24799783
2-[4-(trifluoromethyl)phenyl]indazole
CID 1214779
4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-dione
CID 12904385
2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 155817951
1-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropan-2-one
CID 117230412
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 131896163

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium?
The IUPAC name of 4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium (CID 134453793) is 4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium is C[n+]1cnn(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium?
The InChIKey is PJUWQYJQWAHVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N3/c1-15-6-14-16(7-15)9-4-2-8(3-5-9)10(11,12)13/h2-7H,1H3/q+1.
What are the key properties of 4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium?
4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium has a molecular weight of 228.20 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 134453793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).