4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde

C11H6N4O3 — CID 18937608

IUPAC4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde
SMILESO=Cc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C11H6N4O3/c16-4-5-1-2-6-7(3-5)12-11(18)9-8(10(6)17)13-15-14-9/h1-4H,(H,12,18)(H,13,14,15)
InChIKeySXDMHBCOGKCHCZ-UHFFFAOYSA-N
MW242.19 g/mol
LogP-0.03
Rot. Bonds1

About 4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde

4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde (PubChem CID 18937608) has the molecular formula C11H6N4O3 and a molecular weight of 242.19 g/mol. Its IUPAC name is 4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde.

Molecular Properties

Compound Name4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde
PubChem CID18937608
Molecular FormulaC11H6N4O3
Molecular Weight242.19 g/mol
Exact Mass242.04
IUPAC Name4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde
SMILESO=Cc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C11H6N4O3/c16-4-5-1-2-6-7(3-5)12-11(18)9-8(10(6)17)13-15-14-9/h1-4H,(H,12,18)(H,13,14,15)
InChIKeySXDMHBCOGKCHCZ-UHFFFAOYSA-N
XLogP-0.03
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-(Trifluoromethyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697782
methyl (E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoate
CID 9904321
7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697759
6,8-Dimethyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697778
7-Amino-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697783
N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide
CID 18697805
3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide
CID 18697846
3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide
CID 18697849
7-[3-(4-Methylpiperazin-1-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697881
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697903
7-Acetyl-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18937599
N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide
CID 18937612

Frequently Asked Questions

What is the IUPAC name of 4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde?
The IUPAC name of 4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde (CID 18937608) is 4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde.
What is the SMILES notation for 4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde?
The canonical SMILES for 4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde is O=Cc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1.
What is the InChIKey of 4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde?
The InChIKey is SXDMHBCOGKCHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O3/c16-4-5-1-2-6-7(3-5)12-11(18)9-8(10(6)17)13-15-14-9/h1-4H,(H,12,18)(H,13,14,15).
What are the key properties of 4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde?
4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde has a molecular weight of 242.19 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepine-7-carbaldehyde is sourced from PubChem (CID 18937608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).