3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one

C11H13FN4O — CID 50966046

IUPAC3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
SMILESC[C@H](c1ccc(F)cc1)n1c(CN)n[nH]c1=O
InChIInChI=1S/C11H13FN4O/c1-7(8-2-4-9(12)5-3-8)16-10(6-13)14-15-11(16)17/h2-5,7H,6,13H2,1H3,(H,15,17)/t7-/m1/s1
InChIKeyZELKERPCZUHNIO-SSDOTTSWSA-N
MW236.25 g/mol
LogP0.78
Rot. Bonds3

About 3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one

3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one (PubChem CID 50966046) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
PubChem CID50966046
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
SMILESC[C@H](c1ccc(F)cc1)n1c(CN)n[nH]c1=O
InChIInChI=1S/C11H13FN4O/c1-7(8-2-4-9(12)5-3-8)16-10(6-13)14-15-11(16)17/h2-5,7H,6,13H2,1H3,(H,15,17)/t7-/m1/s1
InChIKeyZELKERPCZUHNIO-SSDOTTSWSA-N
XLogP0.78
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one (CID 50966046) is 3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one is C[C@H](c1ccc(F)cc1)n1c(CN)n[nH]c1=O.
What is the InChIKey of 3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZELKERPCZUHNIO-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13FN4O/c1-7(8-2-4-9(12)5-3-8)16-10(6-13)14-15-11(16)17/h2-5,7H,6,13H2,1H3,(H,15,17)/t7-/m1/s1.
What are the key properties of 3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 236.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50966046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).