trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide

C8H12BF3N3O- — CID 63701796

IUPACtrifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide
SMILESO=c1n(C[B-](F)(F)F)nc2n1CCCCC2
InChIInChI=1S/C8H12BF3N3O/c10-9(11,12)6-15-8(16)14-5-3-1-2-4-7(14)13-15/h1-6H2/q-1
InChIKeyRWXCDQLXCFJHAU-UHFFFAOYSA-N
MW234.01 g/mol
LogP1.16
Rot. Bonds2

About trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide

trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide (PubChem CID 63701796) has the molecular formula C8H12BF3N3O- and a molecular weight of 234.01 g/mol. Its IUPAC name is trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide
PubChem CID63701796
Molecular FormulaC8H12BF3N3O-
Molecular Weight234.01 g/mol
Exact Mass234.10
IUPAC Nametrifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide
SMILESO=c1n(C[B-](F)(F)F)nc2n1CCCCC2
InChIInChI=1S/C8H12BF3N3O/c10-9(11,12)6-15-8(16)14-5-3-1-2-4-7(14)13-15/h1-6H2/q-1
InChIKeyRWXCDQLXCFJHAU-UHFFFAOYSA-N
XLogP1.16
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.01
LogP ≤ 51.16
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-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide (CID 63701796) is trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide is O=c1n(C[B-](F)(F)F)nc2n1CCCCC2.
What is the InChIKey of trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide?
The InChIKey is RWXCDQLXCFJHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BF3N3O/c10-9(11,12)6-15-8(16)14-5-3-1-2-4-7(14)13-15/h1-6H2/q-1.
What are the key properties of trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide?
trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide has a molecular weight of 234.01 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]boranuide is sourced from PubChem (CID 63701796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).