4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol

C12H15FN4O — CID 106282053

IUPAC4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol
SMILESCC(NC(C)c1cc(F)ccc1O)c1ncn[nH]1
InChIInChI=1S/C12H15FN4O/c1-7(10-5-9(13)3-4-11(10)18)16-8(2)12-14-6-15-17-12/h3-8,16,18H,1-2H3,(H,14,15,17)
InChIKeyZSRCRQIUEUFRHI-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.06
Rot. Bonds4

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

4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol (PubChem CID 106282053) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol
PubChem CID106282053
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol
SMILESCC(NC(C)c1cc(F)ccc1O)c1ncn[nH]1
InChIInChI=1S/C12H15FN4O/c1-7(10-5-9(13)3-4-11(10)18)16-8(2)12-14-6-15-17-12/h3-8,16,18H,1-2H3,(H,14,15,17)
InChIKeyZSRCRQIUEUFRHI-UHFFFAOYSA-N
XLogP2.06
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.06
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

1-(5-fluoro-2-pyridinyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 106281911
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol
CID 97050884
4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol
CID 104980959
4-fluoro-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenol
CID 81350470
1-(2,5-dimethylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 114167967
4-fluoro-2-(1-hydrazinylethyl)phenol
CID 53402356
1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 106282063
4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol
CID 113429362
1-(4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pentan-1-amine
CID 106281715
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282271
1-(2-methoxy-4-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 106282283
1-(4-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 114167978

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol?
The IUPAC name of 4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol (CID 106282053) is 4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol?
The canonical SMILES for 4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol is CC(NC(C)c1cc(F)ccc1O)c1ncn[nH]1.
What is the InChIKey of 4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol?
The InChIKey is ZSRCRQIUEUFRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-7(10-5-9(13)3-4-11(10)18)16-8(2)12-14-6-15-17-12/h3-8,16,18H,1-2H3,(H,14,15,17).
What are the key properties of 4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol?
4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol has a molecular weight of 250.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol is sourced from PubChem (CID 106282053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).