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

C13H21F3N4O — CID 64579255

IUPAC2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol
SMILESCCCC(C)(CO)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H21F3N4O/c1-3-4-12(2,9-21)8-19-5-6-20-10(7-19)17-18-11(20)13(14,15)16/h21H,3-9H2,1-2H3
InChIKeyORGGWLZUOVGNRR-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.91
Rot. Bonds5

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

2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol (PubChem CID 64579255) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol.

Molecular Properties

Compound Name2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol
PubChem CID64579255
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol
SMILESCCCC(C)(CO)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H21F3N4O/c1-3-4-12(2,9-21)8-19-5-6-20-10(7-19)17-18-11(20)13(14,15)16/h21H,3-9H2,1-2H3
InChIKeyORGGWLZUOVGNRR-UHFFFAOYSA-N
XLogP1.91
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol?
The IUPAC name of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol (CID 64579255) is 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol.
What is the SMILES notation for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol?
The canonical SMILES for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol is CCCC(C)(CO)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol?
The InChIKey is ORGGWLZUOVGNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-3-4-12(2,9-21)8-19-5-6-20-10(7-19)17-18-11(20)13(14,15)16/h21H,3-9H2,1-2H3.
What are the key properties of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol?
2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol has a molecular weight of 306.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentan-1-ol is sourced from PubChem (CID 64579255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).