1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone

C17H20F3N5O2 — CID 154800546

IUPAC1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone
SMILESCn1cnnc1N1CCN(C(=O)Cc2cccc(OCC(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F3N5O2/c1-23-12-21-22-16(23)25-7-5-24(6-8-25)15(26)10-13-3-2-4-14(9-13)27-11-17(18,19)20/h2-4,9,12H,5-8,10-11H2,1H3
InChIKeyDHFBBCFKRQZFJY-UHFFFAOYSA-N
MW383.37 g/mol
LogP1.65
Rot. Bonds5

About 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone

1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone (PubChem CID 154800546) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone
PubChem CID154800546
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone
SMILESCn1cnnc1N1CCN(C(=O)Cc2cccc(OCC(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F3N5O2/c1-23-12-21-22-16(23)25-7-5-24(6-8-25)15(26)10-13-3-2-4-14(9-13)27-11-17(18,19)20/h2-4,9,12H,5-8,10-11H2,1H3
InChIKeyDHFBBCFKRQZFJY-UHFFFAOYSA-N
XLogP1.65
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone (CID 154800546) is 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone is Cn1cnnc1N1CCN(C(=O)Cc2cccc(OCC(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone?
The InChIKey is DHFBBCFKRQZFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-23-12-21-22-16(23)25-7-5-24(6-8-25)15(26)10-13-3-2-4-14(9-13)27-11-17(18,19)20/h2-4,9,12H,5-8,10-11H2,1H3.
What are the key properties of 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone?
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone has a molecular weight of 383.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]ethanone is sourced from PubChem (CID 154800546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).