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

C17H13ClN4 — CID 12562519

IUPAC8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC1N=C(c2ccccc2)c2cc(Cl)ccc2-n2cnnc21
InChIInChI=1S/C17H13ClN4/c1-11-17-21-19-10-22(17)15-8-7-13(18)9-14(15)16(20-11)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyPDXKSRAVSCOMFE-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.83
Rot. Bonds1

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

8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 12562519) has the molecular formula C17H13ClN4 and a molecular weight of 308.77 g/mol. Its IUPAC name is 8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID12562519
Molecular FormulaC17H13ClN4
Molecular Weight308.77 g/mol
Exact Mass308.08
IUPAC Name8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC1N=C(c2ccccc2)c2cc(Cl)ccc2-n2cnnc21
InChIInChI=1S/C17H13ClN4/c1-11-17-21-19-10-22(17)15-8-7-13(18)9-14(15)16(20-11)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyPDXKSRAVSCOMFE-UHFFFAOYSA-N
XLogP3.83
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-chloro-4-methyl-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 8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 12562519) is 8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC1N=C(c2ccccc2)c2cc(Cl)ccc2-n2cnnc21.
What is the InChIKey of 8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is PDXKSRAVSCOMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4/c1-11-17-21-19-10-22(17)15-8-7-13(18)9-14(15)16(20-11)12-5-3-2-4-6-12/h2-11H,1H3.
What are the key properties of 8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 308.77 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 12562519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).