3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium

C14H22F3N6+ — CID 170407907

IUPAC3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium
SMILESCC(Cn1nc(C(C)(C)C)[n+](C)c1C(F)(F)F)c1nncn1C
InChIInChI=1S/C14H22F3N6/c1-9(10-19-18-8-21(10)5)7-23-12(14(15,16)17)22(6)11(20-23)13(2,3)4/h8-9H,7H2,1-6H3/q+1
InChIKeyUJWPOOPYHGTFMB-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.96
Rot. Bonds3

About 3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium

3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium (PubChem CID 170407907) has the molecular formula C14H22F3N6+ and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium
PubChem CID170407907
Molecular FormulaC14H22F3N6+
Molecular Weight331.37 g/mol
Exact Mass331.19
IUPAC Name3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium
SMILESCC(Cn1nc(C(C)(C)C)[n+](C)c1C(F)(F)F)c1nncn1C
InChIInChI=1S/C14H22F3N6/c1-9(10-19-18-8-21(10)5)7-23-12(14(15,16)17)22(6)11(20-23)13(2,3)4/h8-9H,7H2,1-6H3/q+1
InChIKeyUJWPOOPYHGTFMB-UHFFFAOYSA-N
XLogP1.96
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium?
The IUPAC name of 3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium (CID 170407907) is 3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium is CC(Cn1nc(C(C)(C)C)[n+](C)c1C(F)(F)F)c1nncn1C.
What is the InChIKey of 3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium?
The InChIKey is UJWPOOPYHGTFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N6/c1-9(10-19-18-8-21(10)5)7-23-12(14(15,16)17)22(6)11(20-23)13(2,3)4/h8-9H,7H2,1-6H3/q+1.
What are the key properties of 3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium?
3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium has a molecular weight of 331.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 170407907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).