1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine

C14H24F3N5O — CID 72877547

IUPAC1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine
SMILESCOCCc1nc(CCN2CCN(C)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C14H24F3N5O/c1-20-6-8-21(9-7-20)5-3-13-18-12(4-10-23-2)19-22(13)11-14(15,16)17/h3-11H2,1-2H3
InChIKeyJQWGOYBJWAZJMC-UHFFFAOYSA-N
MW335.37 g/mol
LogP0.82
Rot. Bonds7

About 1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine

1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine (PubChem CID 72877547) has the molecular formula C14H24F3N5O and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine
PubChem CID72877547
Molecular FormulaC14H24F3N5O
Molecular Weight335.37 g/mol
Exact Mass335.19
IUPAC Name1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine
SMILESCOCCc1nc(CCN2CCN(C)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C14H24F3N5O/c1-20-6-8-21(9-7-20)5-3-13-18-12(4-10-23-2)19-22(13)11-14(15,16)17/h3-11H2,1-2H3
InChIKeyJQWGOYBJWAZJMC-UHFFFAOYSA-N
XLogP0.82
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine (CID 72877547) is 1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine is COCCc1nc(CCN2CCN(C)CC2)n(CC(F)(F)F)n1.
What is the InChIKey of 1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine?
The InChIKey is JQWGOYBJWAZJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N5O/c1-20-6-8-21(9-7-20)5-3-13-18-12(4-10-23-2)19-22(13)11-14(15,16)17/h3-11H2,1-2H3.
What are the key properties of 1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine?
1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine has a molecular weight of 335.37 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine is sourced from PubChem (CID 72877547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).