methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone

C16H18F6N6O — CID 144649415

IUPACmethanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone
SMILESCN.O=C(CNCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C15H13F6N5O.CH5N/c16-9-4-11(18)10(17)3-8(9)5-22-6-13(27)25-1-2-26-12(7-25)23-24-14(26)15(19,20)21;1-2/h3-4,22H,1-2,5-7H2;2H2,1H3
InChIKeyMAOJLQZYUDWKNY-UHFFFAOYSA-N
MW424.35 g/mol
LogP1.42
Rot. Bonds4

About methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone

methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone (PubChem CID 144649415) has the molecular formula C16H18F6N6O and a molecular weight of 424.35 g/mol. Its IUPAC name is methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone.

Molecular Properties

Compound Namemethanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone
PubChem CID144649415
Molecular FormulaC16H18F6N6O
Molecular Weight424.35 g/mol
Exact Mass424.14
IUPAC Namemethanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone
SMILESCN.O=C(CNCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C15H13F6N5O.CH5N/c16-9-4-11(18)10(17)3-8(9)5-22-6-13(27)25-1-2-26-12(7-25)23-24-14(26)15(19,20)21;1-2/h3-4,22H,1-2,5-7H2;2H2,1H3
InChIKeyMAOJLQZYUDWKNY-UHFFFAOYSA-N
XLogP1.42
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone?
The IUPAC name of methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone (CID 144649415) is methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone.
What is the SMILES notation for methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone?
The canonical SMILES for methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone is CN.O=C(CNCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone?
The InChIKey is MAOJLQZYUDWKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6N5O.CH5N/c16-9-4-11(18)10(17)3-8(9)5-22-6-13(27)25-1-2-26-12(7-25)23-24-14(26)15(19,20)21;1-2/h3-4,22H,1-2,5-7H2;2H2,1H3.
What are the key properties of methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone?
methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone has a molecular weight of 424.35 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone is sourced from PubChem (CID 144649415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).