5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol

C12H15FN4O — CID 55147069

IUPAC5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol
SMILESCC(NCc1nncn1C)c1ccc(F)cc1O
InChIInChI=1S/C12H15FN4O/c1-8(10-4-3-9(13)5-11(10)18)14-6-12-16-15-7-17(12)2/h3-5,7-8,14,18H,6H2,1-2H3
InChIKeyRHUVFPXVTUBZSE-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.51
Rot. Bonds4

About 5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol

5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol (PubChem CID 55147069) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol
PubChem CID55147069
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol
SMILESCC(NCc1nncn1C)c1ccc(F)cc1O
InChIInChI=1S/C12H15FN4O/c1-8(10-4-3-9(13)5-11(10)18)14-6-12-16-15-7-17(12)2/h3-5,7-8,14,18H,6H2,1-2H3
InChIKeyRHUVFPXVTUBZSE-UHFFFAOYSA-N
XLogP1.51
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol?
The IUPAC name of 5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol (CID 55147069) is 5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol.
What is the SMILES notation for 5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol?
The canonical SMILES for 5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol is CC(NCc1nncn1C)c1ccc(F)cc1O.
What is the InChIKey of 5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol?
The InChIKey is RHUVFPXVTUBZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-8(10-4-3-9(13)5-11(10)18)14-6-12-16-15-7-17(12)2/h3-5,7-8,14,18H,6H2,1-2H3.
What are the key properties of 5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol?
5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol has a molecular weight of 250.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol is sourced from PubChem (CID 55147069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).