1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride

C9H15Cl2F3N4O — CID 155173320

IUPAC1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride
SMILESC[C@H]1CNCc2nnc(C(C)(O)C(F)(F)F)n21.Cl.Cl
InChIInChI=1S/C9H13F3N4O.2ClH/c1-5-3-13-4-6-14-15-7(16(5)6)8(2,17)9(10,11)12;;/h5,13,17H,3-4H2,1-2H3;2*1H/t5-,8?;;/m0../s1
InChIKeyFNVFPHNTKSONCM-UXYAWDBBSA-N
MW323.15 g/mol
LogP1.56
Rot. Bonds1

About 1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride

1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride (PubChem CID 155173320) has the molecular formula C9H15Cl2F3N4O and a molecular weight of 323.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride
PubChem CID155173320
Molecular FormulaC9H15Cl2F3N4O
Molecular Weight323.15 g/mol
Exact Mass322.06
IUPAC Name1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride
SMILESC[C@H]1CNCc2nnc(C(C)(O)C(F)(F)F)n21.Cl.Cl
InChIInChI=1S/C9H13F3N4O.2ClH/c1-5-3-13-4-6-14-15-7(16(5)6)8(2,17)9(10,11)12;;/h5,13,17H,3-4H2,1-2H3;2*1H/t5-,8?;;/m0../s1
InChIKeyFNVFPHNTKSONCM-UXYAWDBBSA-N
XLogP1.56
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-methyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine dihydrochloride
CID 137951311
2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}propan-2-ol
CID 66728864
5,8-Dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine, hydrochloride
CID 24777310
5,8-Dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 24777311
6,8-Dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 69362045
(5R,8R)-5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 69612627
[3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]methanol
CID 90425593
5-Methoxy-8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 118136394
6,8-Dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine, hydrochloride
CID 131726716
(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol
CID 153311225
(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride
CID 153311268
1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol
CID 155173321

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride (CID 155173320) is 1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride is C[C@H]1CNCc2nnc(C(C)(O)C(F)(F)F)n21.Cl.Cl.
What is the InChIKey of 1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride?
The InChIKey is FNVFPHNTKSONCM-UXYAWDBBSA-N. The full InChI is InChI=1S/C9H13F3N4O.2ClH/c1-5-3-13-4-6-14-15-7(16(5)6)8(2,17)9(10,11)12;;/h5,13,17H,3-4H2,1-2H3;2*1H/t5-,8?;;/m0../s1.
What are the key properties of 1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride?
1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride has a molecular weight of 323.15 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 155173320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).