potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide

C5H8BF3KN3 — CID 63704672

IUPACpotassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
SMILESCc1nc(C)n(C[B-](F)(F)F)n1.[K+]
InChIInChI=1S/C5H8BF3N3.K/c1-4-10-5(2)12(11-4)3-6(7,8)9;/h3H2,1-2H3;/q-1;+1
InChIKeyJYWACAUPCNSMIA-UHFFFAOYSA-N
MW217.04 g/mol
LogP-1.71
Rot. Bonds2

About potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide

potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide (PubChem CID 63704672) has the molecular formula C5H8BF3KN3 and a molecular weight of 217.04 g/mol. Its IUPAC name is potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
PubChem CID63704672
Molecular FormulaC5H8BF3KN3
Molecular Weight217.04 g/mol
Exact Mass217.04
IUPAC Namepotassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
SMILESCc1nc(C)n(C[B-](F)(F)F)n1.[K+]
InChIInChI=1S/C5H8BF3N3.K/c1-4-10-5(2)12(11-4)3-6(7,8)9;/h3H2,1-2H3;/q-1;+1
InChIKeyJYWACAUPCNSMIA-UHFFFAOYSA-N
XLogP-1.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.04
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide?
The IUPAC name of potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide (CID 63704672) is potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide is Cc1nc(C)n(C[B-](F)(F)F)n1.[K+].
What is the InChIKey of potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide?
The InChIKey is JYWACAUPCNSMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BF3N3.K/c1-4-10-5(2)12(11-4)3-6(7,8)9;/h3H2,1-2H3;/q-1;+1.
What are the key properties of potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide?
potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide has a molecular weight of 217.04 g/mol, XLogP of -1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 63704672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).