5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

C19H12N6O — CID 44825852

IUPAC5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESN#Cc1ccc(C(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1
InChIInChI=1S/C19H12N6O/c20-9-13-5-7-14(8-6-13)19(26)24-12-15-11-22-23-25(15)17-4-2-1-3-16(17)18(24)10-21/h1-8,11,18H,12H2
InChIKeyXGYLWYNKDWFNPN-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.36
Rot. Bonds1

About 5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (PubChem CID 44825852) has the molecular formula C19H12N6O and a molecular weight of 340.35 g/mol. Its IUPAC name is 5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
PubChem CID44825852
Molecular FormulaC19H12N6O
Molecular Weight340.35 g/mol
Exact Mass340.11
IUPAC Name5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESN#Cc1ccc(C(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1
InChIInChI=1S/C19H12N6O/c20-9-13-5-7-14(8-6-13)19(26)24-12-15-11-22-23-25(15)17-4-2-1-3-16(17)18(24)10-21/h1-8,11,18H,12H2
InChIKeyXGYLWYNKDWFNPN-UHFFFAOYSA-N
XLogP2.36
TPSA98.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The IUPAC name of 5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (CID 44825852) is 5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.
What is the SMILES notation for 5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The canonical SMILES for 5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is N#Cc1ccc(C(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1.
What is the InChIKey of 5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The InChIKey is XGYLWYNKDWFNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O/c20-9-13-5-7-14(8-6-13)19(26)24-12-15-11-22-23-25(15)17-4-2-1-3-16(17)18(24)10-21/h1-8,11,18H,12H2.
What are the key properties of 5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile has a molecular weight of 340.35 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanobenzoyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is sourced from PubChem (CID 44825852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).