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

C12H16F3N5 — CID 79207463

IUPAC4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine
SMILESNC1C=CC(CN2CCn3c(nnc3C(F)(F)F)C2)C1
InChIInChI=1S/C12H16F3N5/c13-12(14,15)11-18-17-10-7-19(3-4-20(10)11)6-8-1-2-9(16)5-8/h1-2,8-9H,3-7,16H2
InChIKeyXQUAVRBGINXIGA-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.02
Rot. Bonds2

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

4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine (PubChem CID 79207463) has the molecular formula C12H16F3N5 and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine
PubChem CID79207463
Molecular FormulaC12H16F3N5
Molecular Weight287.29 g/mol
Exact Mass287.14
IUPAC Name4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine
SMILESNC1C=CC(CN2CCn3c(nnc3C(F)(F)F)C2)C1
InChIInChI=1S/C12H16F3N5/c13-12(14,15)11-18-17-10-7-19(3-4-20(10)11)6-8-1-2-9(16)5-8/h1-2,8-9H,3-7,16H2
InChIKeyXQUAVRBGINXIGA-UHFFFAOYSA-N
XLogP1.02
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine?
The IUPAC name of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine (CID 79207463) is 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine.
What is the SMILES notation for 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine?
The canonical SMILES for 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine is NC1C=CC(CN2CCn3c(nnc3C(F)(F)F)C2)C1.
What is the InChIKey of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine?
The InChIKey is XQUAVRBGINXIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5/c13-12(14,15)11-18-17-10-7-19(3-4-20(10)11)6-8-1-2-9(16)5-8/h1-2,8-9H,3-7,16H2.
What are the key properties of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine?
4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine has a molecular weight of 287.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopent-2-en-1-amine is sourced from PubChem (CID 79207463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).