1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol

C12H14BrN3O — CID 82970667

IUPAC1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol
SMILESCc1nc(C)n(-c2ccc(Br)cc2C(C)O)n1
InChIInChI=1S/C12H14BrN3O/c1-7(17)11-6-10(13)4-5-12(11)16-9(3)14-8(2)15-16/h4-7,17H,1-3H3
InChIKeyHHTFPLBITQOBMT-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.70
Rot. Bonds2

About 1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol

1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol (PubChem CID 82970667) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol
PubChem CID82970667
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol
SMILESCc1nc(C)n(-c2ccc(Br)cc2C(C)O)n1
InChIInChI=1S/C12H14BrN3O/c1-7(17)11-6-10(13)4-5-12(11)16-9(3)14-8(2)15-16/h4-7,17H,1-3H3
InChIKeyHHTFPLBITQOBMT-UHFFFAOYSA-N
XLogP2.70
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 82970956
3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 63736361
1-[5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]ethanol
CID 82971232
(1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol
CID 78941337
(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
CID 78937602
1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol
CID 82970450
1-(2-amino-5-bromophenyl)ethanol
CID 68865052
1-[2-(8-azaspiro[4.5]decan-8-yl)-5-bromophenyl]ethanol
CID 82970943
8-[4-bromo-2-(1-hydroxyethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 82970728
1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethanol
CID 82969968
5-bromo-2-[(1S)-1-hydroxyethyl]phenol
CID 102949153
(1S)-1-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol
CID 55184508

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol (CID 82970667) is 1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol is Cc1nc(C)n(-c2ccc(Br)cc2C(C)O)n1.
What is the InChIKey of 1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol?
The InChIKey is HHTFPLBITQOBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-7(17)11-6-10(13)4-5-12(11)16-9(3)14-8(2)15-16/h4-7,17H,1-3H3.
What are the key properties of 1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol?
1-[5-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol has a molecular weight of 296.17 g/mol, XLogP of 2.70, 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-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanol is sourced from PubChem (CID 82970667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).