2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone

C13H15F3N6O2 — CID 56796855

IUPAC2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1
InChIInChI=1S/C13H15F3N6O2/c1-24-7-11(23)21-4-2-20(3-5-21)10-6-9(13(14,15)16)19-12-17-8-18-22(10)12/h6,8H,2-5,7H2,1H3
InChIKeyMIMWVFCQRVDFKX-UHFFFAOYSA-N
MW344.30 g/mol
LogP0.44
Rot. Bonds3

About 2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone

2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone (PubChem CID 56796855) has the molecular formula C13H15F3N6O2 and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
PubChem CID56796855
Molecular FormulaC13H15F3N6O2
Molecular Weight344.30 g/mol
Exact Mass344.12
IUPAC Name2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1
InChIInChI=1S/C13H15F3N6O2/c1-24-7-11(23)21-4-2-20(3-5-21)10-6-9(13(14,15)16)19-12-17-8-18-22(10)12/h6,8H,2-5,7H2,1H3
InChIKeyMIMWVFCQRVDFKX-UHFFFAOYSA-N
XLogP0.44
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone (CID 56796855) is 2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone is COCC(=O)N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1.
What is the InChIKey of 2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The InChIKey is MIMWVFCQRVDFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O2/c1-24-7-11(23)21-4-2-20(3-5-21)10-6-9(13(14,15)16)19-12-17-8-18-22(10)12/h6,8H,2-5,7H2,1H3.
What are the key properties of 2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone has a molecular weight of 344.30 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56796855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).