4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol

C11H13BrN4O — CID 114167887

IUPAC4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cc(Br)ccc1O)c1ncn[nH]1
InChIInChI=1S/C11H13BrN4O/c1-7(11-14-6-15-16-11)13-5-8-4-9(12)2-3-10(8)17/h2-4,6-7,13,17H,5H2,1H3,(H,14,15,16)
InChIKeySLNXEUIJZZALCN-UHFFFAOYSA-N
MW297.16 g/mol
LogP2.12
Rot. Bonds4

About 4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol

4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol (PubChem CID 114167887) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
PubChem CID114167887
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cc(Br)ccc1O)c1ncn[nH]1
InChIInChI=1S/C11H13BrN4O/c1-7(11-14-6-15-16-11)13-5-8-4-9(12)2-3-10(8)17/h2-4,6-7,13,17H,5H2,1H3,(H,14,15,16)
InChIKeySLNXEUIJZZALCN-UHFFFAOYSA-N
XLogP2.12
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 51981416
4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 111448631
2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 106282032
4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 113229716
4-bromo-2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 102675102
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
CID 102222171
4-bromo-2-[(pentan-2-ylamino)methyl]phenol
CID 103636959
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282271
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 114167935
1-(1H-1,2,4-triazol-5-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 106281612

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol (CID 114167887) is 4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol is CC(NCc1cc(Br)ccc1O)c1ncn[nH]1.
What is the InChIKey of 4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The InChIKey is SLNXEUIJZZALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-7(11-14-6-15-16-11)13-5-8-4-9(12)2-3-10(8)17/h2-4,6-7,13,17H,5H2,1H3,(H,14,15,16).
What are the key properties of 4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol has a molecular weight of 297.16 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 114167887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).