[4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid)

C20H15F9N6O6 — CID 178200513

IUPAC[4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid)
SMILESNCc1ccc(-c2nnc(-c3ccccn3)nn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12N6.3C2HF3O2/c15-9-10-4-6-11(7-5-10)13-17-19-14(20-18-13)12-3-1-2-8-16-12;3*3-2(4,5)1(6)7/h1-8H,9,15H2;3*(H,6,7)
InChIKeyDCMJZTVFABJGRG-UHFFFAOYSA-N
MW606.36 g/mol
LogP3.35
Rot. Bonds3

About [4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid)

[4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 178200513) has the molecular formula C20H15F9N6O6 and a molecular weight of 606.36 g/mol. Its IUPAC name is [4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID178200513
Molecular FormulaC20H15F9N6O6
Molecular Weight606.36 g/mol
Exact Mass606.09
IUPAC Name[4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid)
SMILESNCc1ccc(-c2nnc(-c3ccccn3)nn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12N6.3C2HF3O2/c15-9-10-4-6-11(7-5-10)13-17-19-14(20-18-13)12-3-1-2-8-16-12;3*3-2(4,5)1(6)7/h1-8H,9,15H2;3*(H,6,7)
InChIKeyDCMJZTVFABJGRG-UHFFFAOYSA-N
XLogP3.35
TPSA202.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.36
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid) (CID 178200513) is [4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid) is NCc1ccc(-c2nnc(-c3ccccn3)nn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is DCMJZTVFABJGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6.3C2HF3O2/c15-9-10-4-6-11(7-5-10)13-17-19-14(20-18-13)12-3-1-2-8-16-12;3*3-2(4,5)1(6)7/h1-8H,9,15H2;3*(H,6,7).
What are the key properties of [4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid)?
[4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 606.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)phenyl]methanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 178200513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).