1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C18H16N4 — CID 71101386

IUPAC1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1ccccc1C1=NCc2nnc(C)n2-c2ccccc21
InChIInChI=1S/C18H16N4/c1-12-7-3-4-8-14(12)18-15-9-5-6-10-16(15)22-13(2)20-21-17(22)11-19-18/h3-10H,11H2,1-2H3
InChIKeyHVIGAAOIWZXQMC-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.24
Rot. Bonds1

About 1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 71101386) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID71101386
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1ccccc1C1=NCc2nnc(C)n2-c2ccccc21
InChIInChI=1S/C18H16N4/c1-12-7-3-4-8-14(12)18-15-9-5-6-10-16(15)22-13(2)20-21-17(22)11-19-18/h3-10H,11H2,1-2H3
InChIKeyHVIGAAOIWZXQMC-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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 71101386) is 1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1ccccc1C1=NCc2nnc(C)n2-c2ccccc21.
What is the InChIKey of 1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is HVIGAAOIWZXQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-12-7-3-4-8-14(12)18-15-9-5-6-10-16(15)22-13(2)20-21-17(22)11-19-18/h3-10H,11H2,1-2H3.
What are the key properties of 1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1-methyl-6-(2-methylphenyl)-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-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 71101386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).