2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol

C16H13BrFN3O — CID 57346084

IUPAC2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(-c2ccc(F)cc2)nc1-c1ccccc1Br
InChIInChI=1S/C16H13BrFN3O/c17-14-4-2-1-3-13(14)16-19-15(20-21(16)9-10-22)11-5-7-12(18)8-6-11/h1-8,22H,9-10H2
InChIKeyPUWHYZOFVFDGPB-UHFFFAOYSA-N
MW362.20 g/mol
LogP3.51
Rot. Bonds4

About 2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol

2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 57346084) has the molecular formula C16H13BrFN3O and a molecular weight of 362.20 g/mol. Its IUPAC name is 2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol
PubChem CID57346084
Molecular FormulaC16H13BrFN3O
Molecular Weight362.20 g/mol
Exact Mass361.02
IUPAC Name2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(-c2ccc(F)cc2)nc1-c1ccccc1Br
InChIInChI=1S/C16H13BrFN3O/c17-14-4-2-1-3-13(14)16-19-15(20-21(16)9-10-22)11-5-7-12(18)8-6-11/h1-8,22H,9-10H2
InChIKeyPUWHYZOFVFDGPB-UHFFFAOYSA-N
XLogP3.51
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-3-(4-bromophenyl)-5-phenyl-1,2,4-triazole
CID 155539858
3-(4-Bromophenyl)-1-ethyl-5-phenyl-1,2,4-triazole
CID 155541483
1-[(4-Bromophenyl)methyl]-3,5-diphenyl-1,2,4-triazole
CID 67441259
(2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
CID 124856023
3-(2-Bromophenyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 21283810
[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]methanol
CID 21692665
2-[3-(4-Fluorophenyl)-1,2,4-triazol-1-yl]ethanol
CID 57417702
2-[5-(2-Bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]propan-2-ol
CID 58244193
2-[3-(4-Bromo-2-fluorophenyl)-1,2,4-triazol-1-yl]ethanol
CID 58371860
3-(4-Bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole
CID 58371949
5-(2-Bromo-5-fluorophenyl)-1,3-dimethyl-1H-1,2,4-triazole
CID 58877888
5-(2-Bromo-5-fluorophenyl)-1-methyl-1h-1,2,4-triazole
CID 58877903

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol (CID 57346084) is 2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol is OCCn1nc(-c2ccc(F)cc2)nc1-c1ccccc1Br.
What is the InChIKey of 2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is PUWHYZOFVFDGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O/c17-14-4-2-1-3-13(14)16-19-15(20-21(16)9-10-22)11-5-7-12(18)8-6-11/h1-8,22H,9-10H2.
What are the key properties of 2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol?
2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 362.20 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 57346084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).