2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol

C12H15BrN4O — CID 61390774

IUPAC2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cccc(Br)c1O)c1nncn1C
InChIInChI=1S/C12H15BrN4O/c1-8(12-16-15-7-17(12)2)14-6-9-4-3-5-10(13)11(9)18/h3-5,7-8,14,18H,6H2,1-2H3
InChIKeyQBJVOJJBMCGVQK-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.13
Rot. Bonds4

About 2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol

2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol (PubChem CID 61390774) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
PubChem CID61390774
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cccc(Br)c1O)c1nncn1C
InChIInChI=1S/C12H15BrN4O/c1-8(12-16-15-7-17(12)2)14-6-9-4-3-5-10(13)11(9)18/h3-5,7-8,14,18H,6H2,1-2H3
InChIKeyQBJVOJJBMCGVQK-UHFFFAOYSA-N
XLogP2.13
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652002
2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 55148682
2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol
CID 61390944
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702942
1-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62700669
2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81350041
N-[(4-ethylphenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43703003
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 64507036
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655
2-bromo-6-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81397811
2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
CID 79254797
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 43703063

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol (CID 61390774) is 2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol is CC(NCc1cccc(Br)c1O)c1nncn1C.
What is the InChIKey of 2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
The InChIKey is QBJVOJJBMCGVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-8(12-16-15-7-17(12)2)14-6-9-4-3-5-10(13)11(9)18/h3-5,7-8,14,18H,6H2,1-2H3.
What are the key properties of 2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol has a molecular weight of 311.18 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 61390774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).