(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol

C12H14BrN3O2 — CID 107043932

IUPAC(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
SMILESC[C@H](O)c1ccc(Br)cc1OCc1cn(C)nn1
InChIInChI=1S/C12H14BrN3O2/c1-8(17)11-4-3-9(13)5-12(11)18-7-10-6-16(2)15-14-10/h3-6,8,17H,7H2,1-2H3/t8-/m0/s1
InChIKeyUKGWKXWVDFXCJQ-QMMMGPOBSA-N
MW312.17 g/mol
LogP2.21
Rot. Bonds4

About (1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol

(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol (PubChem CID 107043932) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
PubChem CID107043932
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
SMILESC[C@H](O)c1ccc(Br)cc1OCc1cn(C)nn1
InChIInChI=1S/C12H14BrN3O2/c1-8(17)11-4-3-9(13)5-12(11)18-7-10-6-16(2)15-14-10/h3-6,8,17H,7H2,1-2H3/t8-/m0/s1
InChIKeyUKGWKXWVDFXCJQ-QMMMGPOBSA-N
XLogP2.21
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043841
N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 107041724
(1S)-1-[5-chloro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043853
5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 113437332
(1R)-1-[3-methyl-4-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043902
1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
CID 102948495
(1R)-1-[4-bromo-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]ethanol
CID 102948726
1-[4-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 102948377
5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
CID 107043336
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
1-[4-bromo-2-(pyridin-4-ylmethoxy)phenyl]ethanol
CID 102948400
(1S)-1-[4-bromo-2-[(5-chloro-1-methylimidazol-2-yl)methoxy]phenyl]ethanol
CID 102949040

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol?
The IUPAC name of (1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol (CID 107043932) is (1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol is C[C@H](O)c1ccc(Br)cc1OCc1cn(C)nn1.
What is the InChIKey of (1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol?
The InChIKey is UKGWKXWVDFXCJQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-8(17)11-4-3-9(13)5-12(11)18-7-10-6-16(2)15-14-10/h3-6,8,17H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol?
(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol has a molecular weight of 312.17 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol is sourced from PubChem (CID 107043932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).