7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

C12H8N4O3 — CID 18937599

IUPAC7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCC(=O)c1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C12H8N4O3/c1-5(17)6-2-3-7-8(4-6)13-12(19)10-9(11(7)18)14-16-15-10/h2-4H,1H3,(H,13,19)(H,14,15,16)
InChIKeyPDKILYUWDJBJHN-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.36
Rot. Bonds1

About 7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (PubChem CID 18937599) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.

Molecular Properties

Compound Name7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
PubChem CID18937599
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCC(=O)c1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C12H8N4O3/c1-5(17)6-2-3-7-8(4-6)13-12(19)10-9(11(7)18)14-16-15-10/h2-4H,1H3,(H,13,19)(H,14,15,16)
InChIKeyPDKILYUWDJBJHN-UHFFFAOYSA-N
XLogP0.36
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The IUPAC name of 7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (CID 18937599) is 7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.
What is the SMILES notation for 7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The canonical SMILES for 7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is CC(=O)c1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1.
What is the InChIKey of 7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The InChIKey is PDKILYUWDJBJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c1-5(17)6-2-3-7-8(4-6)13-12(19)10-9(11(7)18)14-16-15-10/h2-4H,1H3,(H,13,19)(H,14,15,16).
What are the key properties of 7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione has a molecular weight of 256.22 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is sourced from PubChem (CID 18937599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).