N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide

C12H9N5O3 — CID 18697805

IUPACN-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide
SMILESCC(=O)Nc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C12H9N5O3/c1-5(18)13-6-2-3-7-8(4-6)14-12(20)10-9(11(7)19)15-17-16-10/h2-4H,1H3,(H,13,18)(H,14,20)(H,15,16,17)
InChIKeyWHOUTQYNBLDFCN-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.12
Rot. Bonds1

About N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide

N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide (PubChem CID 18697805) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide.

Molecular Properties

Compound NameN-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide
PubChem CID18697805
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC NameN-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide
SMILESCC(=O)Nc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C12H9N5O3/c1-5(18)13-6-2-3-7-8(4-6)14-12(20)10-9(11(7)19)15-17-16-10/h2-4H,1H3,(H,13,18)(H,14,20)(H,15,16,17)
InChIKeyWHOUTQYNBLDFCN-UHFFFAOYSA-N
XLogP0.12
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide?
The IUPAC name of N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide (CID 18697805) is N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide.
What is the SMILES notation for N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide?
The canonical SMILES for N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide is CC(=O)Nc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1.
What is the InChIKey of N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide?
The InChIKey is WHOUTQYNBLDFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c1-5(18)13-6-2-3-7-8(4-6)14-12(20)10-9(11(7)19)15-17-16-10/h2-4H,1H3,(H,13,18)(H,14,20)(H,15,16,17).
What are the key properties of N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide?
N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide has a molecular weight of 271.24 g/mol, XLogP of 0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)acetamide is sourced from PubChem (CID 18697805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).