1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C18H16N4 — CID 139216307

IUPAC1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C18H16N4/c1-12-8-9-16-15(10-12)18(14-6-4-3-5-7-14)19-11-17-21-20-13(2)22(16)17/h3-10H,11H2,1-2H3
InChIKeyQHQABIOXGVWGPA-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.24
Rot. Bonds1

About 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 139216307) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID139216307
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C18H16N4/c1-12-8-9-16-15(10-12)18(14-6-4-3-5-7-14)19-11-17-21-20-13(2)22(16)17/h3-10H,11H2,1-2H3
InChIKeyQHQABIOXGVWGPA-UHFFFAOYSA-N
XLogP3.24
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 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 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 139216307) is 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2.
What is the InChIKey of 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is QHQABIOXGVWGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-12-8-9-16-15(10-12)18(14-6-4-3-5-7-14)19-11-17-21-20-13(2)22(16)17/h3-10H,11H2,1-2H3.
What are the key properties of 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 288.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 139216307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).