7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid

C19H12F3N5O4 — CID 70268359

IUPAC7-(2-pyridin-3-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=Cc3cccnc3)ccc2c(=O)c2n[nH]nc12
InChIInChI=1S/C17H11N5O2.C2HF3O2/c23-16-12-6-5-10(3-4-11-2-1-7-18-9-11)8-13(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)
InChIKeyFBFRFCWKXILXAW-UHFFFAOYSA-N
MW431.33 g/mol
LogP2.36
Rot. Bonds2

About 7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid

7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid (PubChem CID 70268359) has the molecular formula C19H12F3N5O4 and a molecular weight of 431.33 g/mol. Its IUPAC name is 7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
PubChem CID70268359
Molecular FormulaC19H12F3N5O4
Molecular Weight431.33 g/mol
Exact Mass431.08
IUPAC Name7-(2-pyridin-3-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=Cc3cccnc3)ccc2c(=O)c2n[nH]nc12
InChIInChI=1S/C17H11N5O2.C2HF3O2/c23-16-12-6-5-10(3-4-11-2-1-7-18-9-11)8-13(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)
InChIKeyFBFRFCWKXILXAW-UHFFFAOYSA-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

Analyze 7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid (CID 70268359) is 7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-pyridin-3-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=Cc3cccnc3)ccc2c(=O)c2n[nH]nc12.
What is the InChIKey of 7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FBFRFCWKXILXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O2.C2HF3O2/c23-16-12-6-5-10(3-4-11-2-1-7-18-9-11)8-13(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).
What are the key properties of 7-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
7-(2-pyridin-3-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-(2-pyridin-3-ylethenyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70268359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).