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

C21H22N6 — CID 12562534

IUPAC1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1CCN(c2nnc3n2-c2ccccc2C(c2ccccc2)=NC3)CC1
InChIInChI=1S/C21H22N6/c1-25-11-13-26(14-12-25)21-24-23-19-15-22-20(16-7-3-2-4-8-16)17-9-5-6-10-18(17)27(19)21/h2-10H,11-15H2,1H3
InChIKeyVQCONBXPQQCBHD-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.37
Rot. Bonds2

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

1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 12562534) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID12562534
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1CCN(c2nnc3n2-c2ccccc2C(c2ccccc2)=NC3)CC1
InChIInChI=1S/C21H22N6/c1-25-11-13-26(14-12-25)21-24-23-19-15-22-20(16-7-3-2-4-8-16)17-9-5-6-10-18(17)27(19)21/h2-10H,11-15H2,1H3
InChIKeyVQCONBXPQQCBHD-UHFFFAOYSA-N
XLogP2.37
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 12562534) is 1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1CCN(c2nnc3n2-c2ccccc2C(c2ccccc2)=NC3)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is VQCONBXPQQCBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-25-11-13-26(14-12-25)21-24-23-19-15-22-20(16-7-3-2-4-8-16)17-9-5-6-10-18(17)27(19)21/h2-10H,11-15H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 358.45 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 12562534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).