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

C9H13F3N4O — CID 155173321

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
SMILESC[C@H]1CNCc2nnc(C(C)(O)C(F)(F)F)n21
InChIInChI=1S/C9H13F3N4O/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/t5-,8?/m0/s1
InChIKeyOPPGXPKZFNVECF-NTFOPCPOSA-N
MW250.22 g/mol
LogP0.71
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

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 (PubChem CID 155173321) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 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.

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
PubChem CID155173321
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
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
SMILESC[C@H]1CNCc2nnc(C(C)(O)C(F)(F)F)n21
InChIInChI=1S/C9H13F3N4O/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/t5-,8?/m0/s1
InChIKeyOPPGXPKZFNVECF-NTFOPCPOSA-N
XLogP0.71
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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?
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 (CID 155173321) 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.
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?
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 is C[C@H]1CNCc2nnc(C(C)(O)C(F)(F)F)n21.
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?
The InChIKey is OPPGXPKZFNVECF-NTFOPCPOSA-N. The full InChI is InChI=1S/C9H13F3N4O/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/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?
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 has a molecular weight of 250.22 g/mol, XLogP of 0.71, 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 is sourced from PubChem (CID 155173321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).