3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

C14H17F3N6 — CID 14450383

IUPAC3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1
InChIInChI=1S/C14H17F3N6/c15-14(16,17)11-3-1-2-10(8-11)9-22-4-6-23(7-5-22)13-19-12(18)20-21-13/h1-3,8H,4-7,9H2,(H3,18,19,20,21)
InChIKeyJGBYVMYQOZKOBP-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.73
Rot. Bonds3

About 3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 14450383) has the molecular formula C14H17F3N6 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID14450383
Molecular FormulaC14H17F3N6
Molecular Weight326.33 g/mol
Exact Mass326.15
IUPAC Name3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1
InChIInChI=1S/C14H17F3N6/c15-14(16,17)11-3-1-2-10(8-11)9-22-4-6-23(7-5-22)13-19-12(18)20-21-13/h1-3,8H,4-7,9H2,(H3,18,19,20,21)
InChIKeyJGBYVMYQOZKOBP-UHFFFAOYSA-N
XLogP1.73
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 14450383) is 3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is JGBYVMYQOZKOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6/c15-14(16,17)11-3-1-2-10(8-11)9-22-4-6-23(7-5-22)13-19-12(18)20-21-13/h1-3,8H,4-7,9H2,(H3,18,19,20,21).
What are the key properties of 3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 326.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 14450383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).