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

C21H22N6 — CID 3071566

IUPAC5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3ccccc3-n3c(nnc3-c3ccccc3)C2)CC1
InChIInChI=1S/C21H22N6/c1-25-11-13-26(14-12-25)19-15-20-23-24-21(16-7-3-2-4-8-16)27(20)18-10-6-5-9-17(18)22-19/h2-10H,11-15H2,1H3
InChIKeyYGIWGHFZFMALSS-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.77
Rot. Bonds1

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

5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3071566) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3071566
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3ccccc3-n3c(nnc3-c3ccccc3)C2)CC1
InChIInChI=1S/C21H22N6/c1-25-11-13-26(14-12-25)19-15-20-23-24-21(16-7-3-2-4-8-16)27(20)18-10-6-5-9-17(18)22-19/h2-10H,11-15H2,1H3
InChIKeyYGIWGHFZFMALSS-UHFFFAOYSA-N
XLogP2.77
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3071566) is 5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is CN1CCN(C2=Nc3ccccc3-n3c(nnc3-c3ccccc3)C2)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is YGIWGHFZFMALSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-25-11-13-26(14-12-25)19-15-20-23-24-21(16-7-3-2-4-8-16)27(20)18-10-6-5-9-17(18)22-19/h2-10H,11-15H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 358.45 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3071566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).