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

C12H14F3N5S — CID 64577596

IUPAC2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
SMILESNCC(c1cccs1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H14F3N5S/c13-12(14,15)11-18-17-10-7-19(3-4-20(10)11)8(6-16)9-2-1-5-21-9/h1-2,5,8H,3-4,6-7,16H2
InChIKeyFFZSDEUYTHMNRR-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.87
Rot. Bonds3

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

2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine (PubChem CID 64577596) has the molecular formula C12H14F3N5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine.

Molecular Properties

Compound Name2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
PubChem CID64577596
Molecular FormulaC12H14F3N5S
Molecular Weight317.34 g/mol
Exact Mass317.09
IUPAC Name2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
SMILESNCC(c1cccs1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H14F3N5S/c13-12(14,15)11-18-17-10-7-19(3-4-20(10)11)8(6-16)9-2-1-5-21-9/h1-2,5,8H,3-4,6-7,16H2
InChIKeyFFZSDEUYTHMNRR-UHFFFAOYSA-N
XLogP1.87
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine?
The IUPAC name of 2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine (CID 64577596) is 2-thiophen-2-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 2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine?
The canonical SMILES for 2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine is NCC(c1cccs1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine?
The InChIKey is FFZSDEUYTHMNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5S/c13-12(14,15)11-18-17-10-7-19(3-4-20(10)11)8(6-16)9-2-1-5-21-9/h1-2,5,8H,3-4,6-7,16H2.
What are the key properties of 2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine?
2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine has a molecular weight of 317.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine is sourced from PubChem (CID 64577596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).