5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid

C21H21F3N6O2 — CID 45099946

IUPAC5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(-c3ccccn3)nnc2-c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6.C2HF3O2/c1-24-11-13-25(14-12-24)19-17(15-7-3-2-4-8-15)22-23-18(21-19)16-9-5-6-10-20-16;3-2(4,5)1(6)7/h2-10H,11-14H2,1H3;(H,6,7)
InChIKeyMFFKXEXJQHZPRO-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.99
Rot. Bonds3

About 5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid

5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid (PubChem CID 45099946) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid
PubChem CID45099946
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(-c3ccccn3)nnc2-c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6.C2HF3O2/c1-24-11-13-25(14-12-24)19-17(15-7-3-2-4-8-15)22-23-18(21-19)16-9-5-6-10-20-16;3-2(4,5)1(6)7/h2-10H,11-14H2,1H3;(H,6,7)
InChIKeyMFFKXEXJQHZPRO-UHFFFAOYSA-N
XLogP2.99
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid (CID 45099946) is 5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid is CN1CCN(c2nc(-c3ccccn3)nnc2-c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid?
The InChIKey is MFFKXEXJQHZPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6.C2HF3O2/c1-24-11-13-25(14-12-24)19-17(15-7-3-2-4-8-15)22-23-18(21-19)16-9-5-6-10-20-16;3-2(4,5)1(6)7/h2-10H,11-14H2,1H3;(H,6,7).
What are the key properties of 5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid?
5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45099946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).