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

C11H13FN4O — CID 50976844

IUPAC3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1CCc1ccc(F)cc1
InChIInChI=1S/C11H13FN4O/c12-9-3-1-8(2-4-9)5-6-16-10(7-13)14-15-11(16)17/h1-4H,5-7,13H2,(H,15,17)
InChIKeyIOELNIQTFFRVDZ-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.41
Rot. Bonds4

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

3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one (PubChem CID 50976844) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
PubChem CID50976844
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1CCc1ccc(F)cc1
InChIInChI=1S/C11H13FN4O/c12-9-3-1-8(2-4-9)5-6-16-10(7-13)14-15-11(16)17/h1-4H,5-7,13H2,(H,15,17)
InChIKeyIOELNIQTFFRVDZ-UHFFFAOYSA-N
XLogP0.41
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one (CID 50976844) is 3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one is NCc1n[nH]c(=O)n1CCc1ccc(F)cc1.
What is the InChIKey of 3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is IOELNIQTFFRVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O/c12-9-3-1-8(2-4-9)5-6-16-10(7-13)14-15-11(16)17/h1-4H,5-7,13H2,(H,15,17).
What are the key properties of 3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 236.25 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50976844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).