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

C13H19F3N4O — CID 64579450

IUPAC2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclohexan-1-ol
SMILESOC1CCCCC1CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)12-18-17-11-8-19(5-6-20(11)12)7-9-3-1-2-4-10(9)21/h9-10,21H,1-8H2
InChIKeyQSCSJIBBFUYCPL-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.66
Rot. Bonds2

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

2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclohexan-1-ol (PubChem CID 64579450) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclohexan-1-ol
PubChem CID64579450
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclohexan-1-ol
SMILESOC1CCCCC1CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)12-18-17-11-8-19(5-6-20(11)12)7-9-3-1-2-4-10(9)21/h9-10,21H,1-8H2
InChIKeyQSCSJIBBFUYCPL-UHFFFAOYSA-N
XLogP1.66
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.66
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]methyl]cyclohexan-1-ol?
The IUPAC name of 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclohexan-1-ol (CID 64579450) is 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]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]methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclohexan-1-ol is OC1CCCCC1CN1CCn2c(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]methyl]cyclohexan-1-ol?
The InChIKey is QSCSJIBBFUYCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c14-13(15,16)12-18-17-11-8-19(5-6-20(11)12)7-9-3-1-2-4-10(9)21/h9-10,21H,1-8H2.
What are the key properties of 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclohexan-1-ol?
2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclohexan-1-ol has a molecular weight of 304.32 g/mol, XLogP of 1.66, 2 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]methyl]cyclohexan-1-ol is sourced from PubChem (CID 64579450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).