6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

C11H8N4O2 — CID 18937674

IUPAC6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCc1cccc2c(=O)c3n[nH]nc3c(=O)[nH]c12
InChIInChI=1S/C11H8N4O2/c1-5-3-2-4-6-7(5)12-11(17)9-8(10(6)16)13-15-14-9/h2-4H,1H3,(H,12,17)(H,13,14,15)
InChIKeyXKDFPFBHGSOROX-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.47
Rot. Bonds

About 6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (PubChem CID 18937674) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.

Molecular Properties

Compound Name6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
PubChem CID18937674
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCc1cccc2c(=O)c3n[nH]nc3c(=O)[nH]c12
InChIInChI=1S/C11H8N4O2/c1-5-3-2-4-6-7(5)12-11(17)9-8(10(6)16)13-15-14-9/h2-4H,1H3,(H,12,17)(H,13,14,15)
InChIKeyXKDFPFBHGSOROX-UHFFFAOYSA-N
XLogP0.47
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The IUPAC name of 6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (CID 18937674) is 6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.
What is the SMILES notation for 6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The canonical SMILES for 6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is Cc1cccc2c(=O)c3n[nH]nc3c(=O)[nH]c12.
What is the InChIKey of 6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The InChIKey is XKDFPFBHGSOROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c1-5-3-2-4-6-7(5)12-11(17)9-8(10(6)16)13-15-14-9/h2-4H,1H3,(H,12,17)(H,13,14,15).
What are the key properties of 6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione has a molecular weight of 228.21 g/mol, XLogP of 0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is sourced from PubChem (CID 18937674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).