8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H19ClN4 — CID 155511947

IUPAC8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2-c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C23H19ClN4/c1-27-14-19-13-20(24)11-12-21(19)28-22(15-27)25-26-23(28)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13H,14-15H2,1H3
InChIKeyWQWXQFPAAFJQDX-UHFFFAOYSA-N
MW386.89 g/mol
LogP5.20
Rot. Bonds2

About 8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 155511947) has the molecular formula C23H19ClN4 and a molecular weight of 386.89 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID155511947
Molecular FormulaC23H19ClN4
Molecular Weight386.89 g/mol
Exact Mass386.13
IUPAC Name8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2-c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C23H19ClN4/c1-27-14-19-13-20(24)11-12-21(19)28-22(15-27)25-26-23(28)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13H,14-15H2,1H3
InChIKeyWQWXQFPAAFJQDX-UHFFFAOYSA-N
XLogP5.20
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.89
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Related Compounds

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CID 2118
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CID 5556
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Adinazolam
CID 37632
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine
CID 10359044
PF-184563
CID 11237434
4'-chloro Deschloroalprazolam
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2-(7-chloro-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine
CID 12612431
BzT-7
CID 20350618
8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 826660
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-1-((methylthio)methyl)-6-phenyl-
CID 1032811
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-((methylthio)methyl)-
CID 1032812

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 155511947) is 8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2-c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is WQWXQFPAAFJQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4/c1-27-14-19-13-20(24)11-12-21(19)28-22(15-27)25-26-23(28)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13H,14-15H2,1H3.
What are the key properties of 8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 386.89 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 155511947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).