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

C15H16F3N5O — CID 120668746

IUPAC2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCc1ccc(C(N)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C15H16F3N5O/c1-9-2-4-10(5-3-9)12(19)13(24)22-6-7-23-11(8-22)20-21-14(23)15(16,17)18/h2-5,12H,6-8,19H2,1H3
InChIKeyGJGVBTFZIKCMIK-UHFFFAOYSA-N
MW339.32 g/mol
LogP1.65
Rot. Bonds2

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

2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 120668746) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID120668746
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCc1ccc(C(N)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C15H16F3N5O/c1-9-2-4-10(5-3-9)12(19)13(24)22-6-7-23-11(8-22)20-21-14(23)15(16,17)18/h2-5,12H,6-8,19H2,1H3
InChIKeyGJGVBTFZIKCMIK-UHFFFAOYSA-N
XLogP1.65
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 120668746) is 2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is Cc1ccc(C(N)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cc1.
What is the InChIKey of 2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is GJGVBTFZIKCMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O/c1-9-2-4-10(5-3-9)12(19)13(24)22-6-7-23-11(8-22)20-21-14(23)15(16,17)18/h2-5,12H,6-8,19H2,1H3.
What are the key properties of 2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 339.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 120668746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).