5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

C13H11N5O — CID 44825851

IUPAC5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCC(=O)N1Cc2cnnn2-c2ccccc2C1C#N
InChIInChI=1S/C13H11N5O/c1-9(19)17-8-10-7-15-16-18(10)12-5-3-2-4-11(12)13(17)6-14/h2-5,7,13H,8H2,1H3
InChIKeyWMESCNNUEKDBBH-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.19
Rot. Bonds

About 5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (PubChem CID 44825851) has the molecular formula C13H11N5O and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
PubChem CID44825851
Molecular FormulaC13H11N5O
Molecular Weight253.27 g/mol
Exact Mass253.10
IUPAC Name5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCC(=O)N1Cc2cnnn2-c2ccccc2C1C#N
InChIInChI=1S/C13H11N5O/c1-9(19)17-8-10-7-15-16-18(10)12-5-3-2-4-11(12)13(17)6-14/h2-5,7,13H,8H2,1H3
InChIKeyWMESCNNUEKDBBH-UHFFFAOYSA-N
XLogP1.19
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The IUPAC name of 5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (CID 44825851) is 5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.
What is the SMILES notation for 5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The canonical SMILES for 5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is CC(=O)N1Cc2cnnn2-c2ccccc2C1C#N.
What is the InChIKey of 5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The InChIKey is WMESCNNUEKDBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O/c1-9(19)17-8-10-7-15-16-18(10)12-5-3-2-4-11(12)13(17)6-14/h2-5,7,13H,8H2,1H3.
What are the key properties of 5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile has a molecular weight of 253.27 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is sourced from PubChem (CID 44825851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).