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

C12H15BrN4O — CID 55148682

IUPAC2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
SMILESCC(NCc1ccc(O)c(Br)c1)c1nncn1C
InChIInChI=1S/C12H15BrN4O/c1-8(12-16-15-7-17(12)2)14-6-9-3-4-11(18)10(13)5-9/h3-5,7-8,14,18H,6H2,1-2H3
InChIKeyCTHIHQVCMAFOSU-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.13
Rot. Bonds4

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

2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol (PubChem CID 55148682) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
PubChem CID55148682
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
SMILESCC(NCc1ccc(O)c(Br)c1)c1nncn1C
InChIInChI=1S/C12H15BrN4O/c1-8(12-16-15-7-17(12)2)14-6-9-3-4-11(18)10(13)5-9/h3-5,7-8,14,18H,6H2,1-2H3
InChIKeyCTHIHQVCMAFOSU-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

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Related Compounds

N-[(4-ethylphenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43703003
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 43703063
2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 61390774
N-[(6-methyl-3-pyridinyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104753454
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62095975
N-[(4-ethoxyphenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702990
N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 77029668
2-bromo-4-[[[(1R)-1-phenylethyl]amino]methyl]phenol
CID 81351567
2-bromo-4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 81353451
2-bromo-4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenol
CID 114985567
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655
2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
CID 81375588

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol (CID 55148682) is 2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol is CC(NCc1ccc(O)c(Br)c1)c1nncn1C.
What is the InChIKey of 2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
The InChIKey is CTHIHQVCMAFOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-8(12-16-15-7-17(12)2)14-6-9-3-4-11(18)10(13)5-9/h3-5,7-8,14,18H,6H2,1-2H3.
What are the key properties of 2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
2-bromo-4-[[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-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 55148682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).