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

C13H21F3N4O — CID 64579449

IUPAC4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol
SMILESCC(C)(C)C(O)CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H21F3N4O/c1-12(2,3)9(21)4-5-19-6-7-20-10(8-19)17-18-11(20)13(14,15)16/h9,21H,4-8H2,1-3H3
InChIKeyDSUKTAOZOAPSQX-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.91
Rot. Bonds3

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

4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol (PubChem CID 64579449) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol
PubChem CID64579449
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol
SMILESCC(C)(C)C(O)CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H21F3N4O/c1-12(2,3)9(21)4-5-19-6-7-20-10(8-19)17-18-11(20)13(14,15)16/h9,21H,4-8H2,1-3H3
InChIKeyDSUKTAOZOAPSQX-UHFFFAOYSA-N
XLogP1.91
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)piperidin-4-yl]methanol
CID 138026159
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-ol
CID 64578237
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol
CID 64578430
5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-ol
CID 64578431
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol
CID 64578820
2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal
CID 64578850
3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol
CID 64579016
2-ethyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-ol
CID 64579058
[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopentyl]methanol
CID 64579059
[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-3-yl]methanol
CID 64579060
4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one
CID 64579242
2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-ol
CID 64579254

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol?
The IUPAC name of 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol (CID 64579449) is 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol.
What is the SMILES notation for 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol?
The canonical SMILES for 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol is CC(C)(C)C(O)CCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol?
The InChIKey is DSUKTAOZOAPSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-12(2,3)9(21)4-5-19-6-7-20-10(8-19)17-18-11(20)13(14,15)16/h9,21H,4-8H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol?
4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol has a molecular weight of 306.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-ol is sourced from PubChem (CID 64579449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).