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

C13H16BrN3O2 — CID 102948495

IUPAC1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
SMILESCc1nnc(COc2cc(Br)ccc2C(C)O)n1C
InChIInChI=1S/C13H16BrN3O2/c1-8(18)11-5-4-10(14)6-12(11)19-7-13-16-15-9(2)17(13)3/h4-6,8,18H,7H2,1-3H3
InChIKeyLWXBWLQRGJODHZ-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.52
Rot. Bonds4

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

1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol (PubChem CID 102948495) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
PubChem CID102948495
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
SMILESCc1nnc(COc2cc(Br)ccc2C(C)O)n1C
InChIInChI=1S/C13H16BrN3O2/c1-8(18)11-5-4-10(14)6-12(11)19-7-13-16-15-9(2)17(13)3/h4-6,8,18H,7H2,1-3H3
InChIKeyLWXBWLQRGJODHZ-UHFFFAOYSA-N
XLogP2.52
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylphenyl]ethanol
CID 63650922
(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol
CID 78932436
(1S)-1-[4-bromo-2-[(5-chloro-1-methylimidazol-2-yl)methoxy]phenyl]ethanol
CID 102949040
1-[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanol
CID 102948491
(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043932
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxyphenyl]ethanol
CID 43524917
1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanol
CID 102948392
1-[4-bromo-2-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 102948306
(1R)-1-[4-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanol
CID 102948817
N-[[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 43525012
1-[4-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 102948377
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol (CID 102948495) is 1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol is Cc1nnc(COc2cc(Br)ccc2C(C)O)n1C.
What is the InChIKey of 1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol?
The InChIKey is LWXBWLQRGJODHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-8(18)11-5-4-10(14)6-12(11)19-7-13-16-15-9(2)17(13)3/h4-6,8,18H,7H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol?
1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol has a molecular weight of 326.19 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol is sourced from PubChem (CID 102948495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).