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

C12H19F3N4O — CID 66455216

IUPAC3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol
SMILESCC(O)C(C)(C)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H19F3N4O/c1-8(20)11(2,3)7-18-4-5-19-9(6-18)16-17-10(19)12(13,14)15/h8,20H,4-7H2,1-3H3
InChIKeyXIHHLOZNTBMTMN-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.52
Rot. Bonds3

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

3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol (PubChem CID 66455216) has the molecular formula C12H19F3N4O and a molecular weight of 292.31 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol
PubChem CID66455216
Molecular FormulaC12H19F3N4O
Molecular Weight292.31 g/mol
Exact Mass292.15
IUPAC Name3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol
SMILESCC(O)C(C)(C)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H19F3N4O/c1-8(20)11(2,3)7-18-4-5-19-9(6-18)16-17-10(19)12(13,14)15/h8,20H,4-7H2,1-3H3
InChIKeyXIHHLOZNTBMTMN-UHFFFAOYSA-N
XLogP1.52
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol?
The IUPAC name of 3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol (CID 66455216) is 3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol?
The canonical SMILES for 3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol is CC(O)C(C)(C)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol?
The InChIKey is XIHHLOZNTBMTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O/c1-8(20)11(2,3)7-18-4-5-19-9(6-18)16-17-10(19)12(13,14)15/h8,20H,4-7H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol?
3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol has a molecular weight of 292.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol is sourced from PubChem (CID 66455216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).