[5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol

C12H12BrF2N3O2 — CID 59138040

IUPAC[5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol
SMILESCOc1ccc(Cn2nnc(C(F)(F)Br)c2CO)cc1
InChIInChI=1S/C12H12BrF2N3O2/c1-20-9-4-2-8(3-5-9)6-18-10(7-19)11(16-17-18)12(13,14)15/h2-5,19H,6-7H2,1H3
InChIKeyLEOSGBUKLVZSAA-UHFFFAOYSA-N
MW348.15 g/mol
LogP2.27
Rot. Bonds5

About [5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol

[5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol (PubChem CID 59138040) has the molecular formula C12H12BrF2N3O2 and a molecular weight of 348.15 g/mol. Its IUPAC name is [5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol
PubChem CID59138040
Molecular FormulaC12H12BrF2N3O2
Molecular Weight348.15 g/mol
Exact Mass347.01
IUPAC Name[5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol
SMILESCOc1ccc(Cn2nnc(C(F)(F)Br)c2CO)cc1
InChIInChI=1S/C12H12BrF2N3O2/c1-20-9-4-2-8(3-5-9)6-18-10(7-19)11(16-17-18)12(13,14)15/h2-5,19H,6-7H2,1H3
InChIKeyLEOSGBUKLVZSAA-UHFFFAOYSA-N
XLogP2.27
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol?
The IUPAC name of [5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol (CID 59138040) is [5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol.
What is the SMILES notation for [5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol?
The canonical SMILES for [5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol is COc1ccc(Cn2nnc(C(F)(F)Br)c2CO)cc1.
What is the InChIKey of [5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol?
The InChIKey is LEOSGBUKLVZSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O2/c1-20-9-4-2-8(3-5-9)6-18-10(7-19)11(16-17-18)12(13,14)15/h2-5,19H,6-7H2,1H3.
What are the key properties of [5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol?
[5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol has a molecular weight of 348.15 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bromo(difluoro)methyl]-3-[(4-methoxyphenyl)methyl]triazol-4-yl]methanol is sourced from PubChem (CID 59138040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).