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

C12H19F3N4O — CID 64579800

IUPAC6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol
SMILESCC(O)CCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H19F3N4O/c1-9(20)4-2-3-5-18-6-7-19-10(8-18)16-17-11(19)12(13,14)15/h9,20H,2-8H2,1H3
InChIKeyBJXLOOYQWPRZPG-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.66
Rot. Bonds5

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

6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol (PubChem CID 64579800) has the molecular formula C12H19F3N4O and a molecular weight of 292.30 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol
PubChem CID64579800
Molecular FormulaC12H19F3N4O
Molecular Weight292.30 g/mol
Exact Mass292.15
IUPAC Name6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol
SMILESCC(O)CCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H19F3N4O/c1-9(20)4-2-3-5-18-6-7-19-10(8-18)16-17-11(19)12(13,14)15/h9,20H,2-8H2,1H3
InChIKeyBJXLOOYQWPRZPG-UHFFFAOYSA-N
XLogP1.66
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol?
The IUPAC name of 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol (CID 64579800) is 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol.
What is the SMILES notation for 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol?
The canonical SMILES for 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol is CC(O)CCCCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol?
The InChIKey is BJXLOOYQWPRZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O/c1-9(20)4-2-3-5-18-6-7-19-10(8-18)16-17-11(19)12(13,14)15/h9,20H,2-8H2,1H3.
What are the key properties of 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol?
6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol has a molecular weight of 292.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-ol is sourced from PubChem (CID 64579800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).