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

C12H17F3N4O — CID 64578821

IUPAC2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol
SMILESOC1CCCCC1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)11-17-16-10-7-18(5-6-19(10)11)8-3-1-2-4-9(8)20/h8-9,20H,1-7H2
InChIKeyVBRUKBWMUMNGKK-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.42
Rot. Bonds1

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

2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol (PubChem CID 64578821) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol
PubChem CID64578821
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol
SMILESOC1CCCCC1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)11-17-16-10-7-18(5-6-19(10)11)8-3-1-2-4-9(8)20/h8-9,20H,1-7H2
InChIKeyVBRUKBWMUMNGKK-UHFFFAOYSA-N
XLogP1.42
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol (CID 64578821) is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol is OC1CCCCC1N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol?
The InChIKey is VBRUKBWMUMNGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c13-12(14,15)11-17-16-10-7-18(5-6-19(10)11)8-3-1-2-4-9(8)20/h8-9,20H,1-7H2.
What are the key properties of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol?
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol has a molecular weight of 290.29 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 64578821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).