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

C12H18F3N5 — CID 65480752

IUPAC2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine
SMILESNCCC1(CN2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C12H18F3N5/c13-12(14,15)10-18-17-9-7-19(5-6-20(9)10)8-11(1-2-11)3-4-16/h1-8,16H2
InChIKeyJWNRTBCXSMYSHB-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.24
Rot. Bonds4

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

2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine (PubChem CID 65480752) has the molecular formula C12H18F3N5 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine.

Molecular Properties

Compound Name2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine
PubChem CID65480752
Molecular FormulaC12H18F3N5
Molecular Weight289.30 g/mol
Exact Mass289.15
IUPAC Name2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine
SMILESNCCC1(CN2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C12H18F3N5/c13-12(14,15)10-18-17-9-7-19(5-6-20(9)10)8-11(1-2-11)3-4-16/h1-8,16H2
InChIKeyJWNRTBCXSMYSHB-UHFFFAOYSA-N
XLogP1.24
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine?
The IUPAC name of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine (CID 65480752) is 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine.
What is the SMILES notation for 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine?
The canonical SMILES for 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine is NCCC1(CN2CCn3c(nnc3C(F)(F)F)C2)CC1.
What is the InChIKey of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine?
The InChIKey is JWNRTBCXSMYSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5/c13-12(14,15)10-18-17-9-7-19(5-6-20(9)10)8-11(1-2-11)3-4-16/h1-8,16H2.
What are the key properties of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine?
2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine has a molecular weight of 289.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanamine is sourced from PubChem (CID 65480752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).