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

C26H20F3N7O2 — CID 45099937

IUPACN-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCn1c(-c2ccccc2)cnc1Nc1nc(-c2ccccn2)nnc1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H19N7.C2HF3O2/c1-31-20(17-10-4-2-5-11-17)16-26-24(31)28-23-21(18-12-6-3-7-13-18)29-30-22(27-23)19-14-8-9-15-25-19;3-2(4,5)1(6)7/h2-16H,1H3,(H,26,27,28,30);(H,6,7)
InChIKeyDEDLTUGBHSBZDK-UHFFFAOYSA-N
MW519.49 g/mol
LogP5.38
Rot. Bonds5

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

N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 45099937) has the molecular formula C26H20F3N7O2 and a molecular weight of 519.49 g/mol. Its IUPAC name is N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid
PubChem CID45099937
Molecular FormulaC26H20F3N7O2
Molecular Weight519.49 g/mol
Exact Mass519.16
IUPAC NameN-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCn1c(-c2ccccc2)cnc1Nc1nc(-c2ccccn2)nnc1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H19N7.C2HF3O2/c1-31-20(17-10-4-2-5-11-17)16-26-24(31)28-23-21(18-12-6-3-7-13-18)29-30-22(27-23)19-14-8-9-15-25-19;3-2(4,5)1(6)7/h2-16H,1H3,(H,26,27,28,30);(H,6,7)
InChIKeyDEDLTUGBHSBZDK-UHFFFAOYSA-N
XLogP5.38
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid (CID 45099937) is N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid is Cn1c(-c2ccccc2)cnc1Nc1nc(-c2ccccn2)nnc1-c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DEDLTUGBHSBZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7.C2HF3O2/c1-31-20(17-10-4-2-5-11-17)16-26-24(31)28-23-21(18-12-6-3-7-13-18)29-30-22(27-23)19-14-8-9-15-25-19;3-2(4,5)1(6)7/h2-16H,1H3,(H,26,27,28,30);(H,6,7).
What are the key properties of N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid?
N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 519.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-5-phenylimidazol-2-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45099937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).