[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol

C9H6BrF2N3O — CID 102855052

IUPAC[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol
SMILESOCc1cn(-c2cc(Br)c(F)cc2F)nn1
InChIInChI=1S/C9H6BrF2N3O/c10-6-1-9(8(12)2-7(6)11)15-3-5(4-16)13-14-15/h1-3,16H,4H2
InChIKeyLVPWPUIHBAYWAH-UHFFFAOYSA-N
MW290.07 g/mol
LogP1.80
Rot. Bonds2

About [1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol

[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol (PubChem CID 102855052) has the molecular formula C9H6BrF2N3O and a molecular weight of 290.07 g/mol. Its IUPAC name is [1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol
PubChem CID102855052
Molecular FormulaC9H6BrF2N3O
Molecular Weight290.07 g/mol
Exact Mass288.97
IUPAC Name[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol
SMILESOCc1cn(-c2cc(Br)c(F)cc2F)nn1
InChIInChI=1S/C9H6BrF2N3O/c10-6-1-9(8(12)2-7(6)11)15-3-5(4-16)13-14-15/h1-3,16H,4H2
InChIKeyLVPWPUIHBAYWAH-UHFFFAOYSA-N
XLogP1.80
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole
CID 102855059
1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole
CID 102855060
1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 102855079
[1-(5-bromo-2-chlorophenyl)triazol-4-yl]methanol
CID 62907899
[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 64854550
[1-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]methanol
CID 62401832
2-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]acetic acid
CID 107461136
3-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]propan-1-ol
CID 113374472
4-(bromomethyl)-1-(2,3,5-trifluorophenyl)triazole
CID 62814137
[1-[5-fluoro-2-(methylaminomethyl)phenyl]triazol-4-yl]methanol
CID 71190381
1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole
CID 104781639
1-(4-bromo-3-fluorophenyl)-4-(bromomethyl)triazole
CID 65436233

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol?
The IUPAC name of [1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol (CID 102855052) is [1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol?
The canonical SMILES for [1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol is OCc1cn(-c2cc(Br)c(F)cc2F)nn1.
What is the InChIKey of [1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol?
The InChIKey is LVPWPUIHBAYWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N3O/c10-6-1-9(8(12)2-7(6)11)15-3-5(4-16)13-14-15/h1-3,16H,4H2.
What are the key properties of [1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol?
[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol has a molecular weight of 290.07 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 102855052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).