[8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid

C7H7BF2N4O2 — CID 177038417

IUPAC[8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid
SMILESCc1nc2c(C(F)F)cc(B(O)O)nn2n1
InChIInChI=1S/C7H7BF2N4O2/c1-3-11-7-4(6(9)10)2-5(8(15)16)13-14(7)12-3/h2,6,15-16H,1H3
InChIKeyPKIRYMJDMVDRGF-UHFFFAOYSA-N
MW227.97 g/mol
LogP-0.95
Rot. Bonds2

About [8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid

[8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid (PubChem CID 177038417) has the molecular formula C7H7BF2N4O2 and a molecular weight of 227.97 g/mol. Its IUPAC name is [8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid.

Molecular Properties

Compound Name[8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid
PubChem CID177038417
Molecular FormulaC7H7BF2N4O2
Molecular Weight227.97 g/mol
Exact Mass228.06
IUPAC Name[8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid
SMILESCc1nc2c(C(F)F)cc(B(O)O)nn2n1
InChIInChI=1S/C7H7BF2N4O2/c1-3-11-7-4(6(9)10)2-5(8(15)16)13-14(7)12-3/h2,6,15-16H,1H3
InChIKeyPKIRYMJDMVDRGF-UHFFFAOYSA-N
XLogP-0.95
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.97
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazine
CID 177038346
N-[6-[8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]formamide
CID 170593508
N-[6-[8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]-1-ethylazetidine-3-carboxamide
CID 170594058
3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 63736361
3-(difluoromethyl)-5-iodo-6-methylpyridine-2-carbonyl chloride
CID 130086377
5-(difluoromethyl)-2,6-dimethylpyridine-3-carbaldehyde
CID 130101411
3-(difluoromethyl)-2-fluoro-6-iodo-5-methylpyridine
CID 130079901
[6-[bis(phosphanyl)amino]-4-methyl-2-pyridinyl]boronic acid
CID 174032755
5-(difluoromethyl)-6-iodo-2-methylpyridin-3-ol
CID 130082529
2-bromo-3-(difluoromethyl)-5-iodo-6-methylpyridine
CID 118997432
2-amino-5-(difluoromethyl)-6-methylpyridin-3-ol
CID 118997422
3-bromo-5-(difluoromethyl)-6-methylpyridine-2-carboxylic acid
CID 130069422

Frequently Asked Questions

What is the IUPAC name of [8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid?
The IUPAC name of [8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid (CID 177038417) is [8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid.
What is the SMILES notation for [8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid?
The canonical SMILES for [8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid is Cc1nc2c(C(F)F)cc(B(O)O)nn2n1.
What is the InChIKey of [8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid?
The InChIKey is PKIRYMJDMVDRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF2N4O2/c1-3-11-7-4(6(9)10)2-5(8(15)16)13-14(7)12-3/h2,6,15-16H,1H3.
What are the key properties of [8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid?
[8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid has a molecular weight of 227.97 g/mol, XLogP of -0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(difluoromethyl)-2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]boronic acid is sourced from PubChem (CID 177038417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).