1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride

C12H13ClF4N4O — CID 67389243

IUPAC1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride
SMILESCCn1c(Oc2ccc(F)cc2)nnc1C(N)C(F)(F)F.Cl
InChIInChI=1S/C12H12F4N4O.ClH/c1-2-20-10(9(17)12(14,15)16)18-19-11(20)21-8-5-3-7(13)4-6-8;/h3-6,9H,2,17H2,1H3;1H
InChIKeyXOBFNAYZGZXPOU-UHFFFAOYSA-N
MW340.71 g/mol
LogP3.21
Rot. Bonds4

About 1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride

1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 67389243) has the molecular formula C12H13ClF4N4O and a molecular weight of 340.71 g/mol. Its IUPAC name is 1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride
PubChem CID67389243
Molecular FormulaC12H13ClF4N4O
Molecular Weight340.71 g/mol
Exact Mass340.07
IUPAC Name1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride
SMILESCCn1c(Oc2ccc(F)cc2)nnc1C(N)C(F)(F)F.Cl
InChIInChI=1S/C12H12F4N4O.ClH/c1-2-20-10(9(17)12(14,15)16)18-19-11(20)21-8-5-3-7(13)4-6-8;/h3-6,9H,2,17H2,1H3;1H
InChIKeyXOBFNAYZGZXPOU-UHFFFAOYSA-N
XLogP3.21
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.71
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride?
The IUPAC name of 1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride (CID 67389243) is 1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride.
What is the SMILES notation for 1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride?
The canonical SMILES for 1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride is CCn1c(Oc2ccc(F)cc2)nnc1C(N)C(F)(F)F.Cl.
What is the InChIKey of 1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride?
The InChIKey is XOBFNAYZGZXPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N4O.ClH/c1-2-20-10(9(17)12(14,15)16)18-19-11(20)21-8-5-3-7(13)4-6-8;/h3-6,9H,2,17H2,1H3;1H.
What are the key properties of 1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride?
1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 340.71 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 67389243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).