(1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine

C18H20FN5O — CID 131936671

IUPAC(1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1nc(COc2cccc(F)c2)nn1-c1ccncc1
InChIInChI=1S/C18H20FN5O/c1-12(2)17(20)18-22-16(11-25-15-5-3-4-13(19)10-15)23-24(18)14-6-8-21-9-7-14/h3-10,12,17H,11,20H2,1-2H3/t17-/m0/s1
InChIKeyKMOIDDGFXSGTKQ-KRWDZBQOSA-N
MW341.39 g/mol
LogP3.04
Rot. Bonds6

About (1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine

(1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine (PubChem CID 131936671) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is (1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine
PubChem CID131936671
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name(1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1nc(COc2cccc(F)c2)nn1-c1ccncc1
InChIInChI=1S/C18H20FN5O/c1-12(2)17(20)18-22-16(11-25-15-5-3-4-13(19)10-15)23-24(18)14-6-8-21-9-7-14/h3-10,12,17H,11,20H2,1-2H3/t17-/m0/s1
InChIKeyKMOIDDGFXSGTKQ-KRWDZBQOSA-N
XLogP3.04
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine with MolForge

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Related Compounds

(1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine
CID 131946279
3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120893768
3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine
CID 131948338
1-(3-fluorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262538
2-[(3-fluorophenoxy)methyl]-1,5-dimethylimidazole
CID 117188384
(1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
CID 154912146
3-ethyl-2-[(3-fluorophenoxy)methyl]imidazol-4-amine
CID 117188645
8-chloro-2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 117258032
2-[(3-fluorophenoxy)methyl]-3-methylimidazol-4-amine
CID 117188387
(2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120893766
methyl 2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 117257664
2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 117257662

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine (CID 131936671) is (1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine is CC(C)[C@H](N)c1nc(COc2cccc(F)c2)nn1-c1ccncc1.
What is the InChIKey of (1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine?
The InChIKey is KMOIDDGFXSGTKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-12(2)17(20)18-22-16(11-25-15-5-3-4-13(19)10-15)23-24(18)14-6-8-21-9-7-14/h3-10,12,17H,11,20H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine?
(1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine has a molecular weight of 341.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 131936671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).