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

C12H18F3N5O — CID 104746519

IUPAC1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
SMILESNC(CN1CCn2c(nnc2C(F)(F)F)C1)C1CCOC1
InChIInChI=1S/C12H18F3N5O/c13-12(14,15)11-18-17-10-6-19(2-3-20(10)11)5-9(16)8-1-4-21-7-8/h8-9H,1-7,16H2
InChIKeyVDFMOOFEEMUYQC-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.48
Rot. Bonds3

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

1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine (PubChem CID 104746519) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine.

Molecular Properties

Compound Name1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
PubChem CID104746519
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
SMILESNC(CN1CCn2c(nnc2C(F)(F)F)C1)C1CCOC1
InChIInChI=1S/C12H18F3N5O/c13-12(14,15)11-18-17-10-6-19(2-3-20(10)11)5-9(16)8-1-4-21-7-8/h8-9H,1-7,16H2
InChIKeyVDFMOOFEEMUYQC-UHFFFAOYSA-N
XLogP0.48
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine?
The IUPAC name of 1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine (CID 104746519) is 1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine.
What is the SMILES notation for 1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine?
The canonical SMILES for 1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine is NC(CN1CCn2c(nnc2C(F)(F)F)C1)C1CCOC1.
What is the InChIKey of 1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine?
The InChIKey is VDFMOOFEEMUYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c13-12(14,15)11-18-17-10-6-19(2-3-20(10)11)5-9(16)8-1-4-21-7-8/h8-9H,1-7,16H2.
What are the key properties of 1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine?
1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine has a molecular weight of 305.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine is sourced from PubChem (CID 104746519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).