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

C12H17F3N4O2 — CID 64579060

IUPAC[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol
SMILESOCC1(CN2CCn3c(nnc3C(F)(F)F)C2)CCOC1
InChIInChI=1S/C12H17F3N4O2/c13-12(14,15)10-17-16-9-5-18(2-3-19(9)10)6-11(7-20)1-4-21-8-11/h20H,1-8H2
InChIKeySMTJPRALQZVFFN-UHFFFAOYSA-N
MW306.29 g/mol
LogP0.51
Rot. Bonds3

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

[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol (PubChem CID 64579060) 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]oxolan-3-yl]methanol.

Molecular Properties

Compound Name[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol
PubChem CID64579060
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol
SMILESOCC1(CN2CCn3c(nnc3C(F)(F)F)C2)CCOC1
InChIInChI=1S/C12H17F3N4O2/c13-12(14,15)10-17-16-9-5-18(2-3-19(9)10)6-11(7-20)1-4-21-8-11/h20H,1-8H2
InChIKeySMTJPRALQZVFFN-UHFFFAOYSA-N
XLogP0.51
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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]oxolan-3-yl]methanol?
The IUPAC name of [3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol (CID 64579060) is [3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol.
What is the SMILES notation for [3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol?
The canonical SMILES for [3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol is OCC1(CN2CCn3c(nnc3C(F)(F)F)C2)CCOC1.
What is the InChIKey of [3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol?
The InChIKey is SMTJPRALQZVFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c13-12(14,15)10-17-16-9-5-18(2-3-19(9)10)6-11(7-20)1-4-21-8-11/h20H,1-8H2.
What are the key properties of [3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol?
[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol has a molecular weight of 306.29 g/mol, XLogP of 0.51, 3 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]oxolan-3-yl]methanol is sourced from PubChem (CID 64579060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).