3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol

C12H17F3N4O2 — CID 103061641

IUPAC3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol
SMILESOC1CCOCC1CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O2/c13-12(14,15)11-17-16-10-6-18(2-3-19(10)11)5-8-7-21-4-1-9(8)20/h8-9,20H,1-7H2
InChIKeyMBNGLCHNCREPRZ-UHFFFAOYSA-N
MW306.29 g/mol
LogP0.51
Rot. Bonds2

About 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol

3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol (PubChem CID 103061641) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol
PubChem CID103061641
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol
SMILESOC1CCOCC1CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O2/c13-12(14,15)11-17-16-10-6-18(2-3-19(10)11)5-8-7-21-4-1-9(8)20/h8-9,20H,1-7H2
InChIKeyMBNGLCHNCREPRZ-UHFFFAOYSA-N
XLogP0.51
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol?
The IUPAC name of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol (CID 103061641) is 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol.
What is the SMILES notation for 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol?
The canonical SMILES for 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol is OC1CCOCC1CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol?
The InChIKey is MBNGLCHNCREPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c13-12(14,15)11-17-16-10-6-18(2-3-19(10)11)5-8-7-21-4-1-9(8)20/h8-9,20H,1-7H2.
What are the key properties of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol?
3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol has a molecular weight of 306.29 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxan-4-ol is sourced from PubChem (CID 103061641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).