(1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine

C14H19FN4O — CID 131946279

IUPAC(1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine
SMILESCCn1nc(COc2cccc(F)c2)nc1[C@H](C)NC
InChIInChI=1S/C14H19FN4O/c1-4-19-14(10(2)16-3)17-13(18-19)9-20-12-7-5-6-11(15)8-12/h5-8,10,16H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyROCLYFPXUJZKEV-JTQLQIEISA-N
MW278.33 g/mol
LogP2.30
Rot. Bonds6

About (1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine

(1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine (PubChem CID 131946279) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is (1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine
PubChem CID131946279
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name(1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine
SMILESCCn1nc(COc2cccc(F)c2)nc1[C@H](C)NC
InChIInChI=1S/C14H19FN4O/c1-4-19-14(10(2)16-3)17-13(18-19)9-20-12-7-5-6-11(15)8-12/h5-8,10,16H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyROCLYFPXUJZKEV-JTQLQIEISA-N
XLogP2.30
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine with MolForge

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Related Compounds

(1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
CID 154912146
(1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine
CID 131936671
methyl 2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 117257664
2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
CID 74235512
3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine
CID 131948338
3-ethyl-2-[(3-fluorophenoxy)methyl]imidazol-4-amine
CID 117188645
3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120893768
8-chloro-2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 117258032
2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 117257662
1-ethyl-5-fluoro-2-[(3-fluorophenoxy)methyl]indole
CID 117177258
6-(3-fluorophenoxy)-N-methylhexan-3-amine
CID 106800734
1-[3-[(2,6-difluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 114930058

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine?
The IUPAC name of (1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine (CID 131946279) is (1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine.
What is the SMILES notation for (1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine?
The canonical SMILES for (1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine is CCn1nc(COc2cccc(F)c2)nc1[C@H](C)NC.
What is the InChIKey of (1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine?
The InChIKey is ROCLYFPXUJZKEV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19FN4O/c1-4-19-14(10(2)16-3)17-13(18-19)9-20-12-7-5-6-11(15)8-12/h5-8,10,16H,4,9H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine?
(1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine has a molecular weight of 278.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 131946279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).