7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid

C20H14F3N5O4 — CID 18697922

IUPAC7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
SMILESCc1cccc(/C=C/c2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13N5O2.C2HF3O2/c1-10-3-2-4-12(19-10)7-5-11-6-8-13-14(9-11)20-18(25)16-15(17(13)24)21-23-22-16;3-2(4,5)1(6)7/h2-9H,1H3,(H,20,25)(H,21,22,23);(H,6,7)/b7-5+;
InChIKeyAXNJYNFVGMCUTH-GZOLSCHFSA-N
MW445.36 g/mol
LogP2.67
Rot. Bonds2

About 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid

7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid (PubChem CID 18697922) has the molecular formula C20H14F3N5O4 and a molecular weight of 445.36 g/mol. Its IUPAC name is 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
PubChem CID18697922
Molecular FormulaC20H14F3N5O4
Molecular Weight445.36 g/mol
Exact Mass445.10
IUPAC Name7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
SMILESCc1cccc(/C=C/c2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13N5O2.C2HF3O2/c1-10-3-2-4-12(19-10)7-5-11-6-8-13-14(9-11)20-18(25)16-15(17(13)24)21-23-22-16;3-2(4,5)1(6)7/h2-9H,1H3,(H,20,25)(H,21,22,23);(H,6,7)/b7-5+;
InChIKeyAXNJYNFVGMCUTH-GZOLSCHFSA-N
XLogP2.67
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.67
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-(Trifluoromethyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697782
7-[(E)-2-pyridin-4-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
CID 18697892
7-(2-Pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
CID 70268359
[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
[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
[7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
CID 173289919
7-[(E)-2-quinolin-2-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 9956852

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-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-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid is Cc1cccc(/C=C/c2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The InChIKey is AXNJYNFVGMCUTH-GZOLSCHFSA-N. The full InChI is InChI=1S/C18H13N5O2.C2HF3O2/c1-10-3-2-4-12(19-10)7-5-11-6-8-13-14(9-11)20-18(25)16-15(17(13)24)21-23-22-16;3-2(4,5)1(6)7/h2-9H,1H3,(H,20,25)(H,21,22,23);(H,6,7)/b7-5+;.
What are the key properties of 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid has a molecular weight of 445.36 g/mol, XLogP of 2.67, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18697922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).