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

C7H10BF3KN3 — CID 106746355

IUPACpotassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1nc(C)nc1C)[B-](F)(F)F.[K+]
InChIInChI=1S/C7H10BF3N3.K/c1-5(8(9,10)11)4-14-7(3)12-6(2)13-14;/h1,4H2,2-3H3;/q-1;+1
InChIKeyZIZGWWIQXPPEDP-UHFFFAOYSA-N
MW243.08 g/mol
LogP-1.16
Rot. Bonds3

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

potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746355) has the molecular formula C7H10BF3KN3 and a molecular weight of 243.08 g/mol. Its IUPAC name is potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746355
Molecular FormulaC7H10BF3KN3
Molecular Weight243.08 g/mol
Exact Mass243.06
IUPAC Namepotassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1nc(C)nc1C)[B-](F)(F)F.[K+]
InChIInChI=1S/C7H10BF3N3.K/c1-5(8(9,10)11)4-14-7(3)12-6(2)13-14;/h1,4H2,2-3H3;/q-1;+1
InChIKeyZIZGWWIQXPPEDP-UHFFFAOYSA-N
XLogP-1.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
CID 63704673
Trifluoro-[(2-propyl-1,2,4-triazol-3-yl)methyl]boranuide
CID 65621390
(2-Ethyl-1,2,4-triazol-3-yl)methyl-trifluoroboranuide
CID 65621392
(3,5-Diethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
CID 65700817
3-(3,5-Dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746356
3-(3,5-Diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746426
1-(2-Fluoroprop-2-enyl)-5-methyl-1,2,4-triazole
CID 144028656
1-But-2-enyl-3,5-dimethyl-1,2,4-triazole
CID 91278220
1-[(Z)-but-2-enyl]-3,5-dimethyl-1,2,4-triazole
CID 153661176
Potassium (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
CID 63704672
Potassium trifluoro-[(2-propyl-1,2,4-triazol-3-yl)methyl]boranuide
CID 65621389
Potassium (2-ethyl-1,2,4-triazol-3-yl)methyl-trifluoroboranuide
CID 65621391

Frequently Asked Questions

What is the IUPAC name of potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106746355) is potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(Cn1nc(C)nc1C)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is ZIZGWWIQXPPEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BF3N3.K/c1-5(8(9,10)11)4-14-7(3)12-6(2)13-14;/h1,4H2,2-3H3;/q-1;+1.
What are the key properties of potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 243.08 g/mol, XLogP of -1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).