potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide

C10H10BF3KN3S — CID 102386891

IUPACpotassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide
SMILESF[B-](F)(F)Cn1cc(CSc2ccccc2)nn1.[K+]
InChIInChI=1S/C10H10BF3N3S.K/c12-11(13,14)8-17-6-9(15-16-17)7-18-10-4-2-1-3-5-10;/h1-6H,7-8H2;/q-1;+1
InChIKeyZYOQNGMYHHHPRD-UHFFFAOYSA-N
MW311.18 g/mol
LogP-0.04
Rot. Bonds5

About potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide

potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide (PubChem CID 102386891) has the molecular formula C10H10BF3KN3S and a molecular weight of 311.18 g/mol. Its IUPAC name is potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide
PubChem CID102386891
Molecular FormulaC10H10BF3KN3S
Molecular Weight311.18 g/mol
Exact Mass311.03
IUPAC Namepotassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide
SMILESF[B-](F)(F)Cn1cc(CSc2ccccc2)nn1.[K+]
InChIInChI=1S/C10H10BF3N3S.K/c12-11(13,14)8-17-6-9(15-16-17)7-18-10-4-2-1-3-5-10;/h1-6H,7-8H2;/q-1;+1
InChIKeyZYOQNGMYHHHPRD-UHFFFAOYSA-N
XLogP-0.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide?
The IUPAC name of potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide (CID 102386891) is potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide?
The canonical SMILES for potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide is F[B-](F)(F)Cn1cc(CSc2ccccc2)nn1.[K+].
What is the InChIKey of potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide?
The InChIKey is ZYOQNGMYHHHPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BF3N3S.K/c12-11(13,14)8-17-6-9(15-16-17)7-18-10-4-2-1-3-5-10;/h1-6H,7-8H2;/q-1;+1.
What are the key properties of potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide?
potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide has a molecular weight of 311.18 g/mol, XLogP of -0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]boranuide is sourced from PubChem (CID 102386891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).