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

C9H8BF3N3O- — CID 71763519

IUPACtrifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide
SMILESCOc1cccc(-n2cc([B-](F)(F)F)nn2)c1
InChIInChI=1S/C9H8BF3N3O/c1-17-8-4-2-3-7(5-8)16-6-9(14-15-16)10(11,12)13/h2-6H,1H3/q-1
InChIKeyPVJNUSZSJNTIAW-UHFFFAOYSA-N
MW241.99 g/mol
LogP1.33
Rot. Bonds3

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

trifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide (PubChem CID 71763519) has the molecular formula C9H8BF3N3O- and a molecular weight of 241.99 g/mol. Its IUPAC name is trifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide
PubChem CID71763519
Molecular FormulaC9H8BF3N3O-
Molecular Weight241.99 g/mol
Exact Mass242.07
IUPAC Nametrifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide
SMILESCOc1cccc(-n2cc([B-](F)(F)F)nn2)c1
InChIInChI=1S/C9H8BF3N3O/c1-17-8-4-2-3-7(5-8)16-6-9(14-15-16)10(11,12)13/h2-6H,1H3/q-1
InChIKeyPVJNUSZSJNTIAW-UHFFFAOYSA-N
XLogP1.33
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.99
LogP ≤ 51.33
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 trifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide?
The IUPAC name of trifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide (CID 71763519) is trifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide.
What is the SMILES notation for trifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide?
The canonical SMILES for trifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide is COc1cccc(-n2cc([B-](F)(F)F)nn2)c1.
What is the InChIKey of trifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide?
The InChIKey is PVJNUSZSJNTIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BF3N3O/c1-17-8-4-2-3-7(5-8)16-6-9(14-15-16)10(11,12)13/h2-6H,1H3/q-1.
What are the key properties of trifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide?
trifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide has a molecular weight of 241.99 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[1-(3-methoxyphenyl)triazol-4-yl]boranuide is sourced from PubChem (CID 71763519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).