potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide

C8H6BF3KN3O — CID 71763751

IUPACpotassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide
SMILESOc1cccc(-n2cc([B-](F)(F)F)nn2)c1.[K+]
InChIInChI=1S/C8H6BF3N3O.K/c10-9(11,12)8-5-15(14-13-8)6-2-1-3-7(16)4-6;/h1-5,16H;/q-1;+1
InChIKeyIDBSPMKVAHETRC-UHFFFAOYSA-N
MW267.06 g/mol
LogP-1.97
Rot. Bonds2

About potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide

potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide (PubChem CID 71763751) has the molecular formula C8H6BF3KN3O and a molecular weight of 267.06 g/mol. Its IUPAC name is potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide
PubChem CID71763751
Molecular FormulaC8H6BF3KN3O
Molecular Weight267.06 g/mol
Exact Mass267.02
IUPAC Namepotassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide
SMILESOc1cccc(-n2cc([B-](F)(F)F)nn2)c1.[K+]
InChIInChI=1S/C8H6BF3N3O.K/c10-9(11,12)8-5-15(14-13-8)6-2-1-3-7(16)4-6;/h1-5,16H;/q-1;+1
InChIKeyIDBSPMKVAHETRC-UHFFFAOYSA-N
XLogP-1.97
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.06
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
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-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide?
The IUPAC name of potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide (CID 71763751) is potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide?
The canonical SMILES for potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide is Oc1cccc(-n2cc([B-](F)(F)F)nn2)c1.[K+].
What is the InChIKey of potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide?
The InChIKey is IDBSPMKVAHETRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3N3O.K/c10-9(11,12)8-5-15(14-13-8)6-2-1-3-7(16)4-6;/h1-5,16H;/q-1;+1.
What are the key properties of potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide?
potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide has a molecular weight of 267.06 g/mol, XLogP of -1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[1-(3-hydroxyphenyl)triazol-4-yl]boranuide is sourced from PubChem (CID 71763751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).