potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide

C11H14BF3KN3S — CID 106746917

IUPACpotassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1nnc(C2CC2)n1C1CC1)[B-](F)(F)F.[K+]
InChIInChI=1S/C11H14BF3N3S.K/c1-7(12(13,14)15)6-19-11-17-16-10(8-2-3-8)18(11)9-4-5-9;/h8-9H,1-6H2;/q-1;+1
InChIKeyYBQRJBCXIFRTGA-UHFFFAOYSA-N
MW327.23 g/mol
LogP0.53
Rot. Bonds6

About potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide

potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746917) has the molecular formula C11H14BF3KN3S and a molecular weight of 327.23 g/mol. Its IUPAC name is potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746917
Molecular FormulaC11H14BF3KN3S
Molecular Weight327.23 g/mol
Exact Mass327.06
IUPAC Namepotassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1nnc(C2CC2)n1C1CC1)[B-](F)(F)F.[K+]
InChIInChI=1S/C11H14BF3N3S.K/c1-7(12(13,14)15)6-19-11-17-16-10(8-2-3-8)18(11)9-4-5-9;/h8-9H,1-6H2;/q-1;+1
InChIKeyYBQRJBCXIFRTGA-UHFFFAOYSA-N
XLogP0.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide with MolForge

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Related Compounds

methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
CID 64619892
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379234
N-cyclooctyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27628812
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 8971160
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 9268013
1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]imidazolidin-2-one
CID 9360738
N-carbamoyl-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135790
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one
CID 43794022
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid
CID 63035364

Frequently Asked Questions

What is the IUPAC name of potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide (CID 106746917) is potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide is C=C(CSc1nnc(C2CC2)n1C1CC1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is YBQRJBCXIFRTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF3N3S.K/c1-7(12(13,14)15)6-19-11-17-16-10(8-2-3-8)18(11)9-4-5-9;/h8-9H,1-6H2;/q-1;+1.
What are the key properties of potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 327.23 g/mol, XLogP of 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).