1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol

C17H16BrN3O — CID 139220298

IUPAC1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C17H16BrN3O/c1-17(22,14-5-3-2-4-6-14)16-12-21(20-19-16)11-13-7-9-15(18)10-8-13/h2-10,12,22H,11H2,1H3
InChIKeyOHCMHFVOQBVQGJ-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.34
Rot. Bonds4

About 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol

1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol (PubChem CID 139220298) has the molecular formula C17H16BrN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol.

Molecular Properties

Compound Name1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol
PubChem CID139220298
Molecular FormulaC17H16BrN3O
Molecular Weight358.24 g/mol
Exact Mass357.05
IUPAC Name1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C17H16BrN3O/c1-17(22,14-5-3-2-4-6-14)16-12-21(20-19-16)11-13-7-9-15(18)10-8-13/h2-10,12,22H,11H2,1H3
InChIKeyOHCMHFVOQBVQGJ-UHFFFAOYSA-N
XLogP3.34
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol?
The IUPAC name of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol (CID 139220298) is 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol.
What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol?
The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol is CC(O)(c1ccccc1)c1cn(Cc2ccc(Br)cc2)nn1.
What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol?
The InChIKey is OHCMHFVOQBVQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O/c1-17(22,14-5-3-2-4-6-14)16-12-21(20-19-16)11-13-7-9-15(18)10-8-13/h2-10,12,22H,11H2,1H3.
What are the key properties of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol?
1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol has a molecular weight of 358.24 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylethanol is sourced from PubChem (CID 139220298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).