8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C21H21ClN6 — CID 3073962

IUPAC8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCN1CCN(C2=Cc3nncn3-c3ccc(Cl)cc3N2c2ccccc2)CC1
InChIInChI=1S/C21H21ClN6/c1-25-9-11-26(12-10-25)21-14-20-24-23-15-27(20)18-8-7-16(22)13-19(18)28(21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3
InChIKeyWPYFXLHZFADOMI-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.62
Rot. Bonds2

About 8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3073962) has the molecular formula C21H21ClN6 and a molecular weight of 392.89 g/mol. Its IUPAC name is 8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3073962
Molecular FormulaC21H21ClN6
Molecular Weight392.89 g/mol
Exact Mass392.15
IUPAC Name8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCN1CCN(C2=Cc3nncn3-c3ccc(Cl)cc3N2c2ccccc2)CC1
InChIInChI=1S/C21H21ClN6/c1-25-9-11-26(12-10-25)21-14-20-24-23-15-27(20)18-8-7-16(22)13-19(18)28(21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3
InChIKeyWPYFXLHZFADOMI-UHFFFAOYSA-N
XLogP3.62
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3073962) is 8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is CN1CCN(C2=Cc3nncn3-c3ccc(Cl)cc3N2c2ccccc2)CC1.
What is the InChIKey of 8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is WPYFXLHZFADOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6/c1-25-9-11-26(12-10-25)21-14-20-24-23-15-27(20)18-8-7-16(22)13-19(18)28(21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 392.89 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3073962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).