2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol

C12H13BrFN3O — CID 113461340

IUPAC2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(Cc2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C12H13BrFN3O/c1-12(2,18)11-7-17(16-15-11)6-8-3-4-10(14)9(13)5-8/h3-5,7,18H,6H2,1-2H3
InChIKeyXQUOAVFBWSIYRA-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.46
Rot. Bonds3

About 2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol

2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol (PubChem CID 113461340) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
PubChem CID113461340
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(Cc2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C12H13BrFN3O/c1-12(2,18)11-7-17(16-15-11)6-8-3-4-10(14)9(13)5-8/h3-5,7,18H,6H2,1-2H3
InChIKeyXQUOAVFBWSIYRA-UHFFFAOYSA-N
XLogP2.46
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
CID 102031317
2-[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
CID 113461364
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
1-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-2-methylbutan-2-ol
CID 114496925
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754609
1-[(3-bromo-4-fluorophenyl)methyl]-4-propylpiperidine
CID 63458840
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 62730081
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
2-[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]propan-2-ol
CID 107309599
1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345636
N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62592584
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103657157

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol (CID 113461340) is 2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol is CC(C)(O)c1cn(Cc2ccc(F)c(Br)c2)nn1.
What is the InChIKey of 2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol?
The InChIKey is XQUOAVFBWSIYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-12(2,18)11-7-17(16-15-11)6-8-3-4-10(14)9(13)5-8/h3-5,7,18H,6H2,1-2H3.
What are the key properties of 2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol?
2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol has a molecular weight of 314.16 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol is sourced from PubChem (CID 113461340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).