5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

C20H17N5O — CID 44825488

IUPAC5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCC(=O)N1Cc2cnnn2-c2ccccc2C1(C#N)Cc1ccccc1
InChIInChI=1S/C20H17N5O/c1-15(26)24-13-17-12-22-23-25(17)19-10-6-5-9-18(19)20(24,14-21)11-16-7-3-2-4-8-16/h2-10,12H,11,13H2,1H3
InChIKeyFKPDWVAITXYZGV-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.59
Rot. Bonds2

About 5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (PubChem CID 44825488) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
PubChem CID44825488
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCC(=O)N1Cc2cnnn2-c2ccccc2C1(C#N)Cc1ccccc1
InChIInChI=1S/C20H17N5O/c1-15(26)24-13-17-12-22-23-25(17)19-10-6-5-9-18(19)20(24,14-21)11-16-7-3-2-4-8-16/h2-10,12H,11,13H2,1H3
InChIKeyFKPDWVAITXYZGV-UHFFFAOYSA-N
XLogP2.59
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The IUPAC name of 5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (CID 44825488) is 5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.
What is the SMILES notation for 5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The canonical SMILES for 5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is CC(=O)N1Cc2cnnn2-c2ccccc2C1(C#N)Cc1ccccc1.
What is the InChIKey of 5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The InChIKey is FKPDWVAITXYZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-15(26)24-13-17-12-22-23-25(17)19-10-6-5-9-18(19)20(24,14-21)11-16-7-3-2-4-8-16/h2-10,12H,11,13H2,1H3.
What are the key properties of 5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile has a molecular weight of 343.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-benzyl-4H-triazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is sourced from PubChem (CID 44825488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).