7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid

C19H12F3N5O4 — CID 18697892

IUPAC7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2cc(/C=C/c3ccncc3)ccc2c(=O)c2n[nH]nc12
InChIInChI=1S/C17H11N5O2.C2HF3O2/c23-16-12-4-3-11(2-1-10-5-7-18-8-6-10)9-13(12)19-17(24)15-14(16)20-22-21-15;3-2(4,5)1(6)7/h1-9H,(H,19,24)(H,20,21,22);(H,6,7)/b2-1+;
InChIKeyUHYCGYFRNJTYJL-TYYBGVCCSA-N
MW431.33 g/mol
LogP2.36
Rot. Bonds2

About 7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid

7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid (PubChem CID 18697892) has the molecular formula C19H12F3N5O4 and a molecular weight of 431.33 g/mol. Its IUPAC name is 7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
PubChem CID18697892
Molecular FormulaC19H12F3N5O4
Molecular Weight431.33 g/mol
Exact Mass431.08
IUPAC Name7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2cc(/C=C/c3ccncc3)ccc2c(=O)c2n[nH]nc12
InChIInChI=1S/C17H11N5O2.C2HF3O2/c23-16-12-4-3-11(2-1-10-5-7-18-8-6-10)9-13(12)19-17(24)15-14(16)20-22-21-15;3-2(4,5)1(6)7/h1-9H,(H,19,24)(H,20,21,22);(H,6,7)/b2-1+;
InChIKeyUHYCGYFRNJTYJL-TYYBGVCCSA-N
XLogP2.36
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(E)-2-quinolin-2-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
CID 9956851
7-[(E)-2-pyridin-2-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
CID 18697748
7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
CID 18697922
7-(2-Pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
CID 70268359
5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87800215
[7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
CID 88244934
5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide
CID 156577186
1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide
CID 166527815
[4,10-dioxo-7-(2-pyridin-4-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
CID 173289219
[4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
CID 173289637
[4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
CID 173289656
[4,10-dioxo-7-(2-pyridin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
CID 173289661

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid (CID 18697892) is 7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c2cc(/C=C/c3ccncc3)ccc2c(=O)c2n[nH]nc12.
What is the InChIKey of 7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The InChIKey is UHYCGYFRNJTYJL-TYYBGVCCSA-N. The full InChI is InChI=1S/C17H11N5O2.C2HF3O2/c23-16-12-4-3-11(2-1-10-5-7-18-8-6-10)9-13(12)19-17(24)15-14(16)20-22-21-15;3-2(4,5)1(6)7/h1-9H,(H,19,24)(H,20,21,22);(H,6,7)/b2-1+;.
What are the key properties of 7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid has a molecular weight of 431.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18697892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).