3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

C14H19FN6O — CID 118165170

IUPAC3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(CCOc3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C14H19FN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
InChIKeyDISFETAGGRTQPO-UHFFFAOYSA-N
MW306.34 g/mol
LogP0.73
Rot. Bonds5

About 3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 118165170) has the molecular formula C14H19FN6O and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID118165170
Molecular FormulaC14H19FN6O
Molecular Weight306.34 g/mol
Exact Mass306.16
IUPAC Name3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(CCOc3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C14H19FN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
InChIKeyDISFETAGGRTQPO-UHFFFAOYSA-N
XLogP0.73
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 118165170) is 3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(CCOc3ccc(F)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is DISFETAGGRTQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19).
What are the key properties of 3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 306.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 118165170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).