7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C11H15F3N4O2 — CID 163354017

IUPAC7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(CC1COCCO1)C2
InChIInChI=1S/C11H15F3N4O2/c12-11(13,14)10-16-15-9-6-17(1-2-18(9)10)5-8-7-19-3-4-20-8/h8H,1-7H2
InChIKeyNMXBKLDGFCYECK-UHFFFAOYSA-N
MW292.26 g/mol
LogP0.53
Rot. Bonds2

About 7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 163354017) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID163354017
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(CC1COCCO1)C2
InChIInChI=1S/C11H15F3N4O2/c12-11(13,14)10-16-15-9-6-17(1-2-18(9)10)5-8-7-19-3-4-20-8/h8H,1-7H2
InChIKeyNMXBKLDGFCYECK-UHFFFAOYSA-N
XLogP0.53
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 163354017) is 7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)c1nnc2n1CCN(CC1COCCO1)C2.
What is the InChIKey of 7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is NMXBKLDGFCYECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c12-11(13,14)10-16-15-9-6-17(1-2-18(9)10)5-8-7-19-3-4-20-8/h8H,1-7H2.
What are the key properties of 7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 292.26 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 163354017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).