1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium

C6H9F3N3+ — CID 91431739

IUPAC1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
SMILESCc1n(C)nc(C(F)(F)F)[n+]1C
InChIInChI=1S/C6H9F3N3/c1-4-11(2)5(6(7,8)9)10-12(4)3/h1-3H3/q+1
InChIKeyDJGGLWKWITYNIN-UHFFFAOYSA-N
MW180.15 g/mol
LogP0.57
Rot. Bonds

About 1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium

1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium (PubChem CID 91431739) has the molecular formula C6H9F3N3+ and a molecular weight of 180.15 g/mol. Its IUPAC name is 1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
PubChem CID91431739
Molecular FormulaC6H9F3N3+
Molecular Weight180.15 g/mol
Exact Mass180.07
IUPAC Name1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
SMILESCc1n(C)nc(C(F)(F)F)[n+]1C
InChIInChI=1S/C6H9F3N3/c1-4-11(2)5(6(7,8)9)10-12(4)3/h1-3H3/q+1
InChIKeyDJGGLWKWITYNIN-UHFFFAOYSA-N
XLogP0.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 50.57
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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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
The IUPAC name of 1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium (CID 91431739) is 1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium is Cc1n(C)nc(C(F)(F)F)[n+]1C.
What is the InChIKey of 1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
The InChIKey is DJGGLWKWITYNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N3/c1-4-11(2)5(6(7,8)9)10-12(4)3/h1-3H3/q+1.
What are the key properties of 1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium has a molecular weight of 180.15 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 91431739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).