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

C22H23ClN6 — CID 12562512

IUPAC8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC1=NC(c2ccccc2)c2cc(Cl)ccc2-n2c1nnc2N1CCN(C)CC1
InChIInChI=1S/C22H23ClN6/c1-15-21-25-26-22(28-12-10-27(2)11-13-28)29(21)19-9-8-17(23)14-18(19)20(24-15)16-6-4-3-5-7-16/h3-9,14,20H,10-13H2,1-2H3
InChIKeyYZBJNKWCYLRXDC-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.58
Rot. Bonds2

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

8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 12562512) has the molecular formula C22H23ClN6 and a molecular weight of 406.92 g/mol. Its IUPAC name is 8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID12562512
Molecular FormulaC22H23ClN6
Molecular Weight406.92 g/mol
Exact Mass406.17
IUPAC Name8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC1=NC(c2ccccc2)c2cc(Cl)ccc2-n2c1nnc2N1CCN(C)CC1
InChIInChI=1S/C22H23ClN6/c1-15-21-25-26-22(28-12-10-27(2)11-13-28)29(21)19-9-8-17(23)14-18(19)20(24-15)16-6-4-3-5-7-16/h3-9,14,20H,10-13H2,1-2H3
InChIKeyYZBJNKWCYLRXDC-UHFFFAOYSA-N
XLogP3.58
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-1-methyl-5-phenyl-5H-[1,2,4]triazolo[4,3-a]quinolin-4-one
CID 21488623
1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline
CID 57009891
1-[5-chloro-2-(furan-2-yl)phenyl]-4-methylpiperazine
CID 173148061
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
5-(4-methylpiperazin-1-yl)-4-phenyl-1,2,4-triazole-3-carboxylic acid
CID 28813802
1-(5-chloro-2-thiophen-2-ylphenyl)-4-methylpiperazine
CID 173148165
8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile
CID 138688399
1-(4-chloro-2-methylphenyl)-4-[(1S,2R)-2-phenylcyclopropyl]piperazine
CID 101080299
5-chloro-1-methyl-3-phenyl-3H-indol-2-one
CID 56690292
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 26900822
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273
(E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine
CID 88906226

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 12562512) is 8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC1=NC(c2ccccc2)c2cc(Cl)ccc2-n2c1nnc2N1CCN(C)CC1.
What is the InChIKey of 8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is YZBJNKWCYLRXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6/c1-15-21-25-26-22(28-12-10-27(2)11-13-28)29(21)19-9-8-17(23)14-18(19)20(24-15)16-6-4-3-5-7-16/h3-9,14,20H,10-13H2,1-2H3.
What are the key properties of 8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 406.92 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 12562512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).