3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine

C11H18F3N5O — CID 103207029

IUPAC3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESCC1CN(c2n[nH]c(COCC(F)(F)F)n2)CC(C)N1
InChIInChI=1S/C11H18F3N5O/c1-7-3-19(4-8(2)15-7)10-16-9(17-18-10)5-20-6-11(12,13)14/h7-8,15H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyKJDNYLIALYCLNF-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.07
Rot. Bonds4

About 3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine

3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 103207029) has the molecular formula C11H18F3N5O and a molecular weight of 293.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID103207029
Molecular FormulaC11H18F3N5O
Molecular Weight293.29 g/mol
Exact Mass293.15
IUPAC Name3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESCC1CN(c2n[nH]c(COCC(F)(F)F)n2)CC(C)N1
InChIInChI=1S/C11H18F3N5O/c1-7-3-19(4-8(2)15-7)10-16-9(17-18-10)5-20-6-11(12,13)14/h7-8,15H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyKJDNYLIALYCLNF-UHFFFAOYSA-N
XLogP1.07
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine (CID 103207029) is 3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine is CC1CN(c2n[nH]c(COCC(F)(F)F)n2)CC(C)N1.
What is the InChIKey of 3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is KJDNYLIALYCLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5O/c1-7-3-19(4-8(2)15-7)10-16-9(17-18-10)5-20-6-11(12,13)14/h7-8,15H,3-6H2,1-2H3,(H,16,17,18).
What are the key properties of 3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine?
3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 293.29 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 103207029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).