N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine

C12H15FN4O — CID 63071718

IUPACN-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1-n1cncn1
InChIInChI=1S/C12H15FN4O/c1-18-5-4-14-7-10-6-11(13)2-3-12(10)17-9-15-8-16-17/h2-3,6,8-9,14H,4-5,7H2,1H3
InChIKeyBYPAFDWUTJURMM-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.14
Rot. Bonds6

About N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine

N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63071718) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63071718
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC NameN-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1-n1cncn1
InChIInChI=1S/C12H15FN4O/c1-18-5-4-14-7-10-6-11(13)2-3-12(10)17-9-15-8-16-17/h2-3,6,8-9,14H,4-5,7H2,1H3
InChIKeyBYPAFDWUTJURMM-UHFFFAOYSA-N
XLogP1.14
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070206
N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 63070560
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 55148771
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
CID 43314018
N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63072423
N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 104604291
N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 79771719
N-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]propan-1-amine
CID 62489506
N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107627583
N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79492167
N-[[5-fluoro-2-(2-methoxypropoxy)phenyl]methyl]-2-methoxyethanamine
CID 107697107
N-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 66146924

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine (CID 63071718) is N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(F)ccc1-n1cncn1.
What is the InChIKey of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is BYPAFDWUTJURMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-18-5-4-14-7-10-6-11(13)2-3-12(10)17-9-15-8-16-17/h2-3,6,8-9,14H,4-5,7H2,1H3.
What are the key properties of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 250.28 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63071718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).