N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine

C13H17FN4OS — CID 104604291

IUPACN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1Sc1ncnn1C
InChIInChI=1S/C13H17FN4OS/c1-18-13(16-9-17-18)20-12-4-3-11(14)7-10(12)8-15-5-6-19-2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyVXZUDJVWFOXFRX-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.84
Rot. Bonds7

About N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine

N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine (PubChem CID 104604291) has the molecular formula C13H17FN4OS and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
PubChem CID104604291
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC NameN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1Sc1ncnn1C
InChIInChI=1S/C13H17FN4OS/c1-18-13(16-9-17-18)20-12-4-3-11(14)7-10(12)8-15-5-6-19-2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyVXZUDJVWFOXFRX-UHFFFAOYSA-N
XLogP1.84
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine with MolForge

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Related Compounds

N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63071718
N-[[5-fluoro-2-(2-methoxypropoxy)phenyl]methyl]-2-methoxyethanamine
CID 107697107
N-[[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63813190
N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696982
N-[[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 107696935
N-[[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 107697021
4-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 107696907
N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine
CID 107696885
N-[(5-fluoro-2-pyridin-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 55240383
N-[(5-fluoro-2-heptoxyphenyl)methyl]-2-methoxyethanamine
CID 107696956
N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 63070560
N-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070206

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine (CID 104604291) is N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(F)ccc1Sc1ncnn1C.
What is the InChIKey of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The InChIKey is VXZUDJVWFOXFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4OS/c1-18-13(16-9-17-18)20-12-4-3-11(14)7-10(12)8-15-5-6-19-2/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine has a molecular weight of 296.37 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 104604291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).