N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid

C22H17F3N6O2 — CID 45099935

IUPACN-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Nc2nc(-c3ccccn3)nnc2-c2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N6.C2HF3O2/c1-14-10-11-16(13-22-14)23-20-18(15-7-3-2-4-8-15)25-26-19(24-20)17-9-5-6-12-21-17;3-2(4,5)1(6)7/h2-13H,1H3,(H,23,24,26);(H,6,7)
InChIKeyZMLDZVIZABNYMG-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.68
Rot. Bonds4

About N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid

N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 45099935) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid
PubChem CID45099935
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC NameN-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Nc2nc(-c3ccccn3)nnc2-c2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N6.C2HF3O2/c1-14-10-11-16(13-22-14)23-20-18(15-7-3-2-4-8-15)25-26-19(24-20)17-9-5-6-12-21-17;3-2(4,5)1(6)7/h2-13H,1H3,(H,23,24,26);(H,6,7)
InChIKeyZMLDZVIZABNYMG-UHFFFAOYSA-N
XLogP4.68
TPSA113.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid (CID 45099935) is N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid is Cc1ccc(Nc2nc(-c3ccccn3)nnc2-c2ccccc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZMLDZVIZABNYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6.C2HF3O2/c1-14-10-11-16(13-22-14)23-20-18(15-7-3-2-4-8-15)25-26-19(24-20)17-9-5-6-12-21-17;3-2(4,5)1(6)7/h2-13H,1H3,(H,23,24,26);(H,6,7).
What are the key properties of N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid?
N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-3-pyridinyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45099935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).