8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one

C25H15F3N8O2 — CID 161282504

IUPAC8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one
SMILESO=c1[nH]nnc2c(-c3cccc(C(F)(F)F)c3)nccc12.O=c1[nH]nnc2c(-c3ccccc3)nccc12
InChIInChI=1S/C13H7F3N4O.C12H8N4O/c14-13(15,16)8-3-1-2-7(6-8)10-11-9(4-5-17-10)12(21)19-20-18-11;17-12-9-6-7-13-10(11(9)14-16-15-12)8-4-2-1-3-5-8/h1-6H,(H,18,19,21);1-7H,(H,14,15,17)
InChIKeyVFGWAAJUXYLUFR-UHFFFAOYSA-N
MW516.44 g/mol
LogP3.78
Rot. Bonds2

About 8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one

8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one (PubChem CID 161282504) has the molecular formula C25H15F3N8O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one.

Molecular Properties

Compound Name8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one
PubChem CID161282504
Molecular FormulaC25H15F3N8O2
Molecular Weight516.44 g/mol
Exact Mass516.13
IUPAC Name8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one
SMILESO=c1[nH]nnc2c(-c3cccc(C(F)(F)F)c3)nccc12.O=c1[nH]nnc2c(-c3ccccc3)nccc12
InChIInChI=1S/C13H7F3N4O.C12H8N4O/c14-13(15,16)8-3-1-2-7(6-8)10-11-9(4-5-17-10)12(21)19-20-18-11;17-12-9-6-7-13-10(11(9)14-16-15-12)8-4-2-1-3-5-8/h1-6H,(H,18,19,21);1-7H,(H,14,15,17)
InChIKeyVFGWAAJUXYLUFR-UHFFFAOYSA-N
XLogP3.78
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-diphenyl-8-[3-(trifluoromethyl)phenyl]-6H-1,6-naphthyridin-5-one
CID 173110698
8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one
CID 178059717
2-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 53218025
4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
CID 106516682
2-[3-amino-2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134623990
3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 10682335
4-methoxy-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134628417
4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447329
1-(4-phenoxyphenyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-c]pyridin-3-amine
CID 154275938
2-[3-(trifluoromethyl)phenyl]-6H-pyrido[2,3-d]pyridazin-5-one
CID 154521414
5-amino-3-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 117127130
2-methyl-4-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 133091916

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one?
The IUPAC name of 8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one (CID 161282504) is 8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one.
What is the SMILES notation for 8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one?
The canonical SMILES for 8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one is O=c1[nH]nnc2c(-c3cccc(C(F)(F)F)c3)nccc12.O=c1[nH]nnc2c(-c3ccccc3)nccc12.
What is the InChIKey of 8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one?
The InChIKey is VFGWAAJUXYLUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O.C12H8N4O/c14-13(15,16)8-3-1-2-7(6-8)10-11-9(4-5-17-10)12(21)19-20-18-11;17-12-9-6-7-13-10(11(9)14-16-15-12)8-4-2-1-3-5-8/h1-6H,(H,18,19,21);1-7H,(H,14,15,17).
What are the key properties of 8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one?
8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one has a molecular weight of 516.44 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-3H-pyrido[3,4-d]triazin-4-one;8-[3-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]triazin-4-one is sourced from PubChem (CID 161282504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).