4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium

C6H9F3N3+ — CID 156600070

IUPAC4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESC[n+]1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C6H9F3N3/c1-11-4-10-12(5-11)3-2-6(7,8)9/h4-5H,2-3H2,1H3/q+1
InChIKeyVCQVEVBUVJAQLX-UHFFFAOYSA-N
MW180.15 g/mol
LogP0.66
Rot. Bonds2

About 4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium

4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (PubChem CID 156600070) has the molecular formula C6H9F3N3+ and a molecular weight of 180.15 g/mol. Its IUPAC name is 4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
PubChem CID156600070
Molecular FormulaC6H9F3N3+
Molecular Weight180.15 g/mol
Exact Mass180.07
IUPAC Name4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESC[n+]1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C6H9F3N3/c1-11-4-10-12(5-11)3-2-6(7,8)9/h4-5H,2-3H2,1H3/q+1
InChIKeyVCQVEVBUVJAQLX-UHFFFAOYSA-N
XLogP0.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 50.66
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 4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The IUPAC name of 4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (CID 156600070) is 4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is C[n+]1cnn(CCC(F)(F)F)c1.
What is the InChIKey of 4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The InChIKey is VCQVEVBUVJAQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N3/c1-11-4-10-12(5-11)3-2-6(7,8)9/h4-5H,2-3H2,1H3/q+1.
What are the key properties of 4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium has a molecular weight of 180.15 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 156600070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).